tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate

C45H47Cl6N9O2Pt3 — CID 139128011

IUPACtris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate
SMILESCC(C)=O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/3C14H13N3.C3H6O.6ClH.H2O.3Pt/c3*15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3(2)4;;;;;;;;;;/h3*1-10H,(H3,15,16,17);1-2H3;6*1H;1H2;;;/q;;;;;;;;;;;3*+2/p-6
InChIKeyOFJXLYHNBUYOAC-UHFFFAOYSA-H
MW1543.88 g/mol
LogP-10.33
Rot. Bonds6

About tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate

tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate (PubChem CID 139128011) has the molecular formula C45H47Cl6N9O2Pt3 and a molecular weight of 1543.88 g/mol. Its IUPAC name is tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate.

Molecular Properties

Compound Nametris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate
PubChem CID139128011
Molecular FormulaC45H47Cl6N9O2Pt3
Molecular Weight1543.88 g/mol
Exact Mass1540.09
IUPAC Nametris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate
SMILESCC(C)=O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/3C14H13N3.C3H6O.6ClH.H2O.3Pt/c3*15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3(2)4;;;;;;;;;;/h3*1-10H,(H3,15,16,17);1-2H3;6*1H;1H2;;;/q;;;;;;;;;;;3*+2/p-6
InChIKeyOFJXLYHNBUYOAC-UHFFFAOYSA-H
XLogP-10.33
TPSA227.76 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001543.88
LogP ≤ 5-10.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(benzenecarboximidoyl)acetamide
CID 140551461
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
N-[2-(benzenecarboximidoylamino)-2-oxo-1-phenylethyl]pyridine-3-carboxamide
CID 140801880
ethane;1-phenylethanimine
CID 91121262
methyl N-benzoylcarbamimidothioate
CID 138962835
2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
CID 86121634
acetic acid;diphenylmethanone;hydrate
CID 161284686
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
N-(benzenecarboximidoyl)-4-methoxy-2-nitrobenzamide
CID 177490197
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390

Frequently Asked Questions

What is the IUPAC name of tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate?
The IUPAC name of tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate (CID 139128011) is tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate.
What is the SMILES notation for tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate?
The canonical SMILES for tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate is CC(C)=O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[H]/N=C(/N/C(=N/[H])c1ccccc1)c1ccccc1.[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate?
The InChIKey is OFJXLYHNBUYOAC-UHFFFAOYSA-H. The full InChI is InChI=1S/3C14H13N3.C3H6O.6ClH.H2O.3Pt/c3*15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3(2)4;;;;;;;;;;/h3*1-10H,(H3,15,16,17);1-2H3;6*1H;1H2;;;/q;;;;;;;;;;;3*+2/p-6.
What are the key properties of tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate?
tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate has a molecular weight of 1543.88 g/mol, XLogP of -10.33, 6 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate is sourced from PubChem (CID 139128011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).