ISDA: 6QEA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: J9H

IUPAC Name: pentacoordinate Pt(II) compound

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C[N-]2->[Pt]<-[n]3cccc4ccc(c2c43)C1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C17 H20 N2 Pt

Molecular weight: 447.432

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13N2.C2H4.CH3.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2;;/h3-5,7-8H,6H2,1-2H3;1-2H2;1H3;/q-1;;;+2
InChIKey	InChI	1.06	LRZRFMOFMBOADF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[Pt]1N2C(=CCc3ccc4ccc(C)[n+]1c4c23)C.C=C
SMILES	CACTVS	3.385	C[Pt]1N2C(=CCc3ccc4ccc(C)[n+]1c4c23)C.C=C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([CH2]=[CH2]5)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([CH2]=[CH2]5)C