ISDA: 7UOR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HIR

IUPAC Name: methyliridium(III) mesoporphyrin

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C20H12N4.Ir/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: YCIROACOMIOFTD-QDJBTJTOSA-N

Physiochemical Descriptor:

Formula: C35 H33 Ir N4 O5

Molecular weight: 781.877

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](formyl)iridium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N2[Ir](C=O)(n43)(N5=6)N78
InChI	InChI	1.06	InChI=1S/C34H34N4O4.CHO.Ir/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;1-2;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKey	InChI	1.06	SMNGZJSFEBZLGV-HXFTUNQESA-L
SMILES_CANONICAL	CACTVS	3.385	CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C
SMILES	CACTVS	3.385	CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)CCC(=O)O

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