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J7X : Summary

Code

J7X

One-letter code

X

Molecule name

Mn-5,10,15,20-Tetraphenylporphyrin

Systematic names

Not Assigned

Formula

C44 H28 Mn N4

Formal charge

0

Molecular weight

667.658 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [Mn]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=C3C=CC4=[N]3[Mn]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1
Canonical SMILES CACTVS 3.385 [Mn]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=C3C=CC4=[N]3[Mn]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1

IUPAC InChI

InChI=1S/C44H28N4.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;

IUPAC InChI key

SEVKCRJDNPAWQG-DAJBKUBHSA-N
J7X

wwPDB Information

Atom count

77 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-21

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned