ISDA: 454D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RHM

IUPAC Name: DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENANTHRENEQUINONE DIIMINE

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C1C(=N)c2ccccc2-c2ccccc21

InChI: InChI=1S/C14H10N2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H

InChI Key: ASBFNPBREVZDOE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H32 N6 Rh

Molecular weight: 483.435

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 6

Rotatable Bonds: 11

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(N~1~R,N~1~R,2R,2'R)-N~1~,N~1'~-(ethane-1,2-diyl)di(propane-1,2-diamine-kappa~2~N,N')(phenanthrene-9,10-diimine-kappa~2~N,N')rhodium(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1[NH2][Rh+2]234([NH2]C(C)C[NH]3CC[NH]4C1)[NH]=C1c3ccccc3c3ccccc3C1=[NH]2
InChI	InChI	1.06	InChI=1S/C14H10N2.C8H22N4.Rh/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-7(9)5-11-3-4-12-6-8(2)10;/h1-8,15-16H;7-8,11-12H,3-6,9-10H2,1-2H3;/q;;+2/t;7-,8-;/m.1./s1
InChIKey	InChI	1.06	IOTBARVFMMGVJL-IEPZTSNKSA-N
SMILES_CANONICAL	CACTVS	3.385	[Rh++].C[C@@H](N)CNCCNC[C@@H](C)N.N=C1C(=N)c2ccccc2c3ccccc13
SMILES	CACTVS	3.385	[Rh++].C[CH](N)CNCCNC[CH](C)N.N=C1C(=N)c2ccccc2c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1C[NH]2CC[NH]3[Rh+2]24([NH2]1)([NH2][C@@H](C3)C)[NH]=C5c6ccccc6-c7ccccc7C5=[NH]4
SMILES	OpenEye OEToolkits	3.1.0.0	CC1C[NH]2CC[NH]3[Rh+2]24([NH2]1)([NH2]C(C3)C)[NH]=C5c6ccccc6-c7ccccc7C5=[NH]4