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X1C : Summary
Code
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X1C
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One-letter code
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X
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Molecule name
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{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
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Systematic names
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Formula
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C49 H38 Ir N6 O
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Formal charge
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1
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Molecular weight
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919.083 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1 |
SMILES
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CACTVS |
3.385 |
O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C=CC3=[N]2[Ir+]45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCc1ccncc1 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C=CC3=[N]2[Ir+]45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCc1ccncc1 |
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IUPAC InChI | InChI=1S/C19H18N4O.2C15H10N.Ir/c24-19(7-5-15-8-11-20-12-9-15)23-14-16-4-6-18(22-13-16)17-3-1-2-10-21-17;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-4,6,8-13H,5,7,14H2,(H,23,24);2*1-6,8-11H;/q;;;+1 |
IUPAC InChI key | WEVFFROKHIBXQX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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95 (57 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2022-10-25
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Last modified at
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2023-01-27
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Status
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Released
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Obsoleted
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Not Assigned
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