[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride

C48H42Cl2O4P2Ru — CID 51001217

About [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride

[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride (PubChem CID 51001217) has the molecular formula C48H42Cl2O4P2Ru and a molecular weight of 916.78 g/mol. Its IUPAC name is [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride.

Molecular Properties

• Compound Name: [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
• PubChem CID: 51001217
• Molecular Formula: C48H42Cl2O4P2Ru
• Molecular Weight: 916.78 g/mol
• Exact Mass: 916.10
• IUPAC Name: [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
• SMILES: Cc1ccc(C(C)C)cc1.[Cl-].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCO4)OCO3)cc1
• InChI: InChI=1S/C38H28O4P2.C10H14.2ClH.Ru/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-8(2)10-6-4-9(3)5-7-10;;;/h1-24H,25-26H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: HZLSGDCLBWZKRB-UHFFFAOYSA-L
• XLogP: 3.45
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	916.78
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride?

The IUPAC name of [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride (CID 51001217) is [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride.

What is the SMILES notation for [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride?

The canonical SMILES for [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride is Cc1ccc(C(C)C)cc1.[Cl-].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCO4)OCO3)cc1.

What is the InChIKey of [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride?

The InChIKey is HZLSGDCLBWZKRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H28O4P2.C10H14.2ClH.Ru/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-8(2)10-6-4-9(3)5-7-10;;;/h1-24H,25-26H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2.

What are the key properties of [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride?

[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride has a molecular weight of 916.78 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride is sourced from PubChem (CID 51001217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).