[4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane

C42H36O4P2 — CID 11564214

IUPAC[4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane
SMILESCC1(C)Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(C)(C)O4)c2O1
InChIInChI=1S/C42H36O4P2/c1-41(2)43-33-25-27-35(47(29-17-9-5-10-18-29)30-19-11-6-12-20-30)37(39(33)45-41)38-36(28-26-34-40(38)46-42(3,4)44-34)48(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-28H,1-4H3
InChIKeyPOSDZZNQKAOHDF-UHFFFAOYSA-N
MW666.69 g/mol
LogP7.88
Rot. Bonds7

About [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane

[4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane (PubChem CID 11564214) has the molecular formula C42H36O4P2 and a molecular weight of 666.69 g/mol. Its IUPAC name is [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane.

Molecular Properties

Compound Name[4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane
PubChem CID11564214
Molecular FormulaC42H36O4P2
Molecular Weight666.69 g/mol
Exact Mass666.21
IUPAC Name[4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane
SMILESCC1(C)Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(C)(C)O4)c2O1
InChIInChI=1S/C42H36O4P2/c1-41(2)43-33-25-27-35(47(29-17-9-5-10-18-29)30-19-11-6-12-20-30)37(39(33)45-41)38-36(28-26-34-40(38)46-42(3,4)44-34)48(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-28H,1-4H3
InChIKeyPOSDZZNQKAOHDF-UHFFFAOYSA-N
XLogP7.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 57.88
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-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane?
The IUPAC name of [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane (CID 11564214) is [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane.
What is the SMILES notation for [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane?
The canonical SMILES for [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane is CC1(C)Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(C)(C)O4)c2O1.
What is the InChIKey of [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane?
The InChIKey is POSDZZNQKAOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O4P2/c1-41(2)43-33-25-27-35(47(29-17-9-5-10-18-29)30-19-11-6-12-20-30)37(39(33)45-41)38-36(28-26-34-40(38)46-42(3,4)44-34)48(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-28H,1-4H3.
What are the key properties of [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane?
[4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane has a molecular weight of 666.69 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-diphenylphosphanyl-2,2-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethyl-1,3-benzodioxol-5-yl]-diphenylphosphane is sourced from PubChem (CID 11564214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).