[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride

C58H60Cl2P2Ru — CID 117064368

About [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride

[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride (PubChem CID 117064368) has the molecular formula C58H60Cl2P2Ru and a molecular weight of 991.04 g/mol. Its IUPAC name is [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride.

Molecular Properties

• Compound Name: [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride
• PubChem CID: 117064368
• Molecular Formula: C58H60Cl2P2Ru
• Molecular Weight: 991.04 g/mol
• Exact Mass: 990.26
• IUPAC Name: [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride
• SMILES: CC1CCC(C(C)C)CC1.Cc1ccc(P(c2ccc(C)cc2)c2ccc3ccccc3c2-c2c(P(c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1.Cl[Ru+].[Cl-]
• InChI: InChI=1S/C48H40P2.C10H20.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-8(2)10-6-4-9(3)5-7-10;;;/h5-32H,1-4H3;8-10H,4-7H2,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: SUBPZIPDZRXTIM-UHFFFAOYSA-L
• XLogP: 11.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.04
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride?

The IUPAC name of [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride (CID 117064368) is [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride.

What is the SMILES notation for [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride?

The canonical SMILES for [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride is CC1CCC(C(C)C)CC1.Cc1ccc(P(c2ccc(C)cc2)c2ccc3ccccc3c2-c2c(P(c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1.Cl[Ru+].[Cl-].

What is the InChIKey of [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride?

The InChIKey is SUBPZIPDZRXTIM-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H40P2.C10H20.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-8(2)10-6-4-9(3)5-7-10;;;/h5-32H,1-4H3;8-10H,4-7H2,1-3H3;2*1H;/q;;;;+2/p-2.

What are the key properties of [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride?

[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride has a molecular weight of 991.04 g/mol, XLogP of 11.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylcyclohexane;chloride is sourced from PubChem (CID 117064368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).