ISDA: 5Z8F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9F0

IUPAC Name: 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ccc(N(c3ccc(-c4cc[nH]cc4)cc3)c3ccc(-c4cc[nH]cc4)cc3)cc2)cc[nH]1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C45 H63 N13 Pt3

Molecular weight: 1371.303

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 9

Rotatable Bonds: 24

Heavy Atoms: 61

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	4-[1-(2,5,8-triazonia-1$l^{4}-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-~{N},~{N}-bis[4-[1-(2,5,8-triazonia-1$l^{4}-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C33H24N4.3C4H13N3.3Pt/c1-7-31(8-2-25(1)28-13-19-34-20-14-28)37(32-9-3-26(4-10-32)29-15-21-35-22-16-29)33-11-5-27(6-12-33)30-17-23-36-24-18-30;35-1-3-7-4-2-6;;;/h1-24H;37H,1-6H2;;;/q;;;;3*+4
InChIKey	InChI	1.03	HWOQXVGDGHJZJY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6
SMILES	CACTVS	3.385	NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2

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