Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide

C₃₆H₃₁BrNO₄P₂Re- — CID 139136657

About Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide

Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide (PubChem CID 139136657) has the molecular formula C₃₆H₃₁BrNO₄P₂Re- and a molecular weight of 869.71 g/mol. Its IUPAC name is carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide.

Molecular Properties

• Compound Name: Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide
• PubChem CID: 139136657
• Molecular Formula: C₃₆H₃₁BrNO₄P₂Re-
• Molecular Weight: 869.71 g/mol
• Exact Mass: 869.05
• IUPAC Name: carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide
• SMILES: CC(C)=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1ccc(P(c2ccccc2)C(c2ccccn2)P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H25NP2.C3H6O.3CO.BrH.Re/c1-5-15-25(16-6-1)32(26-17-7-2-8-18-26)30(29-23-13-14-24-31-29)33(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3(2)4;3*1-2;;/h1-24,30H;1-2H3;;;;1H;/p-1
• InChIKey: OBZIEDCPZBUMEP-UHFFFAOYSA-M
• XLogP: 3.83
• TPSA: 89.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	869.71
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?

The IUPAC name of Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide (CID 139136657) is carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide.

What is the SMILES notation for Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?

The canonical SMILES for Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide is CC(C)=O.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1ccc(P(c2ccccc2)C(c2ccccn2)P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?

The InChIKey is OBZIEDCPZBUMEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25NP2.C3H6O.3CO.BrH.Re/c1-5-15-25(16-6-1)32(26-17-7-2-8-18-26)30(29-23-13-14-24-31-29)33(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3(2)4;3*1-2;;/h1-24,30H;1-2H3;;;;1H;/p-1.

What are the key properties of Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide?

Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide has a molecular weight of 869.71 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Carbon monoxide;[diphenylphosphanyl(pyridin-2-yl)methyl]-diphenylphosphane;propan-2-one;rhenium;bromide is sourced from PubChem (CID 139136657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139136657 — identifiers, structure, computed properties (public domain)

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