[4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane

C50H52O8P2 — CID 11981114

About [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane

[4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane (PubChem CID 11981114) has the molecular formula C50H52O8P2 and a molecular weight of 842.91 g/mol. Its IUPAC name is [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane.

Molecular Properties

• Compound Name: [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane
• PubChem CID: 11981114
• Molecular Formula: C50H52O8P2
• Molecular Weight: 842.91 g/mol
• Exact Mass: 842.31
• IUPAC Name: [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane
• SMILES: COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)c(OC)c(C)c4)c4cc(C)c(OC)c(C)c4)ccc4c2OCO4)OCO3)cc1C
• InChI: InChI=1S/C50H52O8P2/c1-27-17-35(18-28(2)45(27)51-9)59(36-19-29(3)46(52-10)30(4)20-36)41-15-13-39-49(57-25-55-39)43(41)44-42(16-14-40-50(44)58-26-56-40)60(37-21-31(5)47(53-11)32(6)22-37)38-23-33(7)48(54-12)34(8)24-38/h13-24H,25-26H2,1-12H3
• InChIKey: HHRQVOIMELCSEM-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane?

The IUPAC name of [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane (CID 11981114) is [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane.

What is the SMILES notation for [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane?

The canonical SMILES for [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane is COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)c(OC)c(C)c4)c4cc(C)c(OC)c(C)c4)ccc4c2OCO4)OCO3)cc1C.

What is the InChIKey of [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane?

The InChIKey is HHRQVOIMELCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52O8P2/c1-27-17-35(18-28(2)45(27)51-9)59(36-19-29(3)46(52-10)30(4)20-36)41-15-13-39-49(57-25-55-39)43(41)44-42(16-14-40-50(44)58-26-56-40)60(37-21-31(5)47(53-11)32(6)22-37)38-23-33(7)48(54-12)34(8)24-38/h13-24H,25-26H2,1-12H3.

What are the key properties of [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane?

[4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane has a molecular weight of 842.91 g/mol, XLogP of 8.83, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 11981114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).