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

C46H44O4P2 — CID 11297101

IUPAC[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1
InChIInChI=1S/C46H44O4P2/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h9-24H,25-26H2,1-8H3
InChIKeyXJJVPYMFHXMROQ-UHFFFAOYSA-N
MW722.80 g/mol
LogP8.79
Rot. Bonds7

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

[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane (PubChem CID 11297101) has the molecular formula C46H44O4P2 and a molecular weight of 722.80 g/mol. Its IUPAC name is [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane
PubChem CID11297101
Molecular FormulaC46H44O4P2
Molecular Weight722.80 g/mol
Exact Mass722.27
IUPAC Name[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1
InChIInChI=1S/C46H44O4P2/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h9-24H,25-26H2,1-8H3
InChIKeyXJJVPYMFHXMROQ-UHFFFAOYSA-N
XLogP8.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane?
The IUPAC name of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane (CID 11297101) is [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane.
What is the SMILES notation for [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane?
The canonical SMILES for [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.
What is the InChIKey of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane?
The InChIKey is XJJVPYMFHXMROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44O4P2/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h9-24H,25-26H2,1-8H3.
What are the key properties of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane?
[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 722.80 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 11297101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).