ISDA: 9C9H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AVD

IUPAC Name: Rh(pentamethylcyclopentadiene)(8-aminoquinoline)Cl

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2[NH2]->[Rh]3456(<-[c-]7[cH]->3[cH]->4[cH]->5[cH]->67)<-[n]3cccc(c1)c23

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C19 H23 Cl N2 Rh

Molecular weight: 417.758

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1,2,3,4,5,6-hexamethylspiro[1$l^{8}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3$l^{2}-aza-1-azonia-2$l^{8}-rhodatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]
ACDLabs	14.52	chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl](quinolin-8-amine-kappa~2~N,N')rhodium(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC12=C3(C)C4(C)=C5(C)C1(C)[Rh]12345(Cl)[NH2]c2cccc3ccc[n+]1c32
InChI	InChI	1.06	InChI=1S/C10H15.C9H8N2.ClH.Rh/c1-6-7(2)9(4)10(5)8(6)3;10-8-5-1-3-7-4-2-6-11-9(7)8;;/h1-5H3;1-6H,10H2;1H;/q;;;+2/p-1
InChIKey	InChI	1.06	LFHFDVHBFJUXFO-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C)C(C)([Rh](Cl)[n+]2cccc3cccc(N)c23)C(=C1C)C
SMILES	CACTVS	3.385	CC1=C(C)C(C)([Rh](Cl)[n+]2cccc3cccc(N)c23)C(=C1C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC12=C3([Rh]1456(C2(=C4(C53C)C)C)([NH2]c7cccc8c7[n+]6ccc8)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC12=C3([Rh]1456(C2(=C4(C53C)C)C)([NH2]c7cccc8c7[n+]6ccc8)Cl)C