ISDA: 7VF7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6KI

IUPAC Name: Co-octaethylporphyrin

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=Cc2cc3ccc4cc5[n]6->[Co@SP1]7(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[n-]34

InChI: InChI=1S/C20H12N4.Co/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-4;+2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;

InChI Key: ABCAXNOEIRYERR-QDJBTJTOSA-N

Physiochemical Descriptor:

Formula: C36 H44 Co N4

Molecular weight: 591.695

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 16

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C36H44N4.Co/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKey	InChI	1.03	CILRATIHXSICFS-XTPDIVBZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC1=C(CC)C2=Cc3n4[Co]N5C(=CC1=N2)C(=C(CC)C5=CC6=NC(=Cc4c(CC)c3CC)C(=C6CC)CC)CC
SMILES	CACTVS	3.385	CCC1=C(CC)C2=Cc3n4[Co]N5C(=CC1=N2)C(=C(CC)C5=CC6=NC(=Cc4c(CC)c3CC)C(=C6CC)CC)CC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c2n3c(c1CC)C=C4C(=C(C5=[N]4[Co]36[N]7=C(C=C8N6C(=C5)C(=C8CC)CC)C(=C(C7=C2)CC)CC)CC)CC
SMILES	OpenEye OEToolkits	2.0.7	CCc1c2n3c(c1CC)C=C4C(=C(C5=[N]4[Co]36[N]7=C(C=C8N6C(=C5)C(=C8CC)CC)C(=C(C7=C2)CC)CC)CC)CC

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