ISDA: 8EWL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X1C

IUPAC Name: {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+)

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1ccncc1)NCc1ccc2-c3cccc[n]3->[Ir+]34([c]5ccccc5-c5ccc6ccccc6[n]->35)([c]3ccccc3-c3ccc5ccccc5[n]->43)<-[n]2c1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C49 H38 Ir N6 O

Molecular weight: 919.083

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 57

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	{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+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
InChI	InChI	1.06	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;21-2-6-12(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);21-6,8-11H;/q;;;+1
InChIKey	InChI	1.06	WEVFFROKHIBXQX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
SMILES	CACTVS	3.385	O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8
SMILES_CANONICAL	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
SMILES	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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