chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride

C45H53Cl3CrN2O2P — CID 139169434

About chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride

chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride (PubChem CID 139169434) has the molecular formula C45H53Cl3CrN2O2P and a molecular weight of 843.26 g/mol. Its IUPAC name is chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride.

Molecular Properties

• Compound Name: chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride
• PubChem CID: 139169434
• Molecular Formula: C45H53Cl3CrN2O2P
• Molecular Weight: 843.26 g/mol
• Exact Mass: 841.23
• IUPAC Name: chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride
• SMILES: C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1N/C(=N\c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cr+3]
• InChI: InChI=1S/C37H37N2P.2C4H8O.3ClH.Cr/c1-27(2)32-23-16-24-33(28(3)4)36(32)39-37(29-17-8-5-9-18-29)38-34-25-14-15-26-35(34)40(30-19-10-6-11-20-30)31-21-12-7-13-22-31;2*1-2-4-5-3-1;;;;/h5-28H,1-4H3,(H,38,39);2*1-4H2;3*1H;/q;;;;;;+3/p-3
• InChIKey: IDTUBMUMKSYEHO-UHFFFAOYSA-K
• XLogP: 1.49
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	843.26
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride?

The IUPAC name of chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride (CID 139169434) is chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride.

What is the SMILES notation for chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride?

The canonical SMILES for chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride is C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1N/C(=N\c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cr+3].

What is the InChIKey of chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride?

The InChIKey is IDTUBMUMKSYEHO-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H37N2P.2C4H8O.3ClH.Cr/c1-27(2)32-23-16-24-33(28(3)4)36(32)39-37(29-17-8-5-9-18-29)38-34-25-14-15-26-35(34)40(30-19-10-6-11-20-30)31-21-12-7-13-22-31;2*1-2-4-5-3-1;;;;/h5-28H,1-4H3,(H,38,39);2*1-4H2;3*1H;/q;;;;;;+3/p-3.

What are the key properties of chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride?

chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride has a molecular weight of 843.26 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride is sourced from PubChem (CID 139169434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).