ISDA: 7UAY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O39

IUPAC Name: (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCSCc1cccnc1)NCc1ccc2-c3cccc[n]3->[Ir]34([c]5ccccc5-c5ccc6ccccc6[n]->35)([c]3ccccc3-c3ccc5ccccc5[n]->43)<-[n]2c1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C50 H40 Ir N6 O S

Molecular weight: 965.174

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 59

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1)CCSCc1cccnc1
InChI	InChI	1.06	InChI=1S/C20H20N4OS.2C15H10N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;21-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);21-6,8-11H;
InChIKey	InChI	1.06	PZEUMNNZEIBAQI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
SMILES	CACTVS	3.385	O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C=CC3=[N]2[Ir]45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCSCc1cccnc1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C=CC3=[N]2[Ir]45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCSCc1cccnc1

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