ISDA: 2O1I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R1C

IUPAC Name: bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(chrysene-5,6-diimine-kappa~2~N,N')rhodium(4+)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)C1=[NH]->[Rh@OH1]34(<-[NH]=C1c1c-2ccc2ccccc12)(<-[n]1ccccc1-c1cccc[n]->31)<-[n]1ccccc1-c1cccc[n]->41

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C38 H28 N6 Rh

Molecular weight: 671.575

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(chrysene-5,6-diimine-kappa~2~N,N')rhodium(4+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1ccc[n+]2c1c1cccc[n+]1[Rh]132([NH]=C2C(=[NH]1)c1c4ccccc4ccc1c1ccccc21)[n+]1ccccc1c1cccc[n+]13
InChI	InChI	1.06	InChI=1S/C18H12N2.2C10H8N2.Rh/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20;21-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-10,19-20H;21-8H;/q;;;+4/b19-17-,20-18+;;;
InChIKey	InChI	1.06	DMSVYGPBKOMTEH-POXXMJSLSA-N
SMILES_CANONICAL	CACTVS	3.385	N=C1C(=N)c2c3ccccc3ccc2c4ccccc14.c5cc[n+]6c(c5)c7cccc[n+]7[Rh]68[n+]9ccccc9c%10cccc[n+]8%10
SMILES	CACTVS	3.385	N=C1C(=N)c2c3ccccc3ccc2c4ccccc14.c5cc[n+]6c(c5)c7cccc[n+]7[Rh]68[n+]9ccccc9c%10cccc[n+]8%10
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)ccc-3c2C4=[NH][Rh]56([NH]=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)ccc-3c2C4=[NH][Rh]56([NH]=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1