[2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane

C52H44O4P2 — CID 88878285

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane
SMILESC1=CC2CC1CC2C1Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(C3CC5C=CC3C5)O4)c2O1
InChIInChI=1S/C52H44O4P2/c1-5-13-37(14-6-1)57(38-15-7-2-8-16-38)45-27-25-43-49(55-51(53-43)41-31-33-21-23-35(41)29-33)47(45)48-46(58(39-17-9-3-10-18-39)40-19-11-4-12-20-40)28-26-44-50(48)56-52(54-44)42-32-34-22-24-36(42)30-34/h1-28,33-36,41-42,51-52H,29-32H2
InChIKeyXAHKNHBQHAVJSA-UHFFFAOYSA-N
MW794.87 g/mol
LogP9.49
Rot. Bonds9

About [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane

[2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane (PubChem CID 88878285) has the molecular formula C52H44O4P2 and a molecular weight of 794.87 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane
PubChem CID88878285
Molecular FormulaC52H44O4P2
Molecular Weight794.87 g/mol
Exact Mass794.27
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane
SMILESC1=CC2CC1CC2C1Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(C3CC5C=CC3C5)O4)c2O1
InChIInChI=1S/C52H44O4P2/c1-5-13-37(14-6-1)57(38-15-7-2-8-16-38)45-27-25-43-49(55-51(53-43)41-31-33-21-23-35(41)29-33)47(45)48-46(58(39-17-9-3-10-18-39)40-19-11-4-12-20-40)28-26-44-50(48)56-52(54-44)42-32-34-22-24-36(42)30-34/h1-28,33-36,41-42,51-52H,29-32H2
InChIKeyXAHKNHBQHAVJSA-UHFFFAOYSA-N
XLogP9.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.87
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane (CID 88878285) is [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane is C1=CC2CC1CC2C1Oc2ccc(P(c3ccccc3)c3ccccc3)c(-c3c(P(c4ccccc4)c4ccccc4)ccc4c3OC(C3CC5C=CC3C5)O4)c2O1.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane?
The InChIKey is XAHKNHBQHAVJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44O4P2/c1-5-13-37(14-6-1)57(38-15-7-2-8-16-38)45-27-25-43-49(55-51(53-43)41-31-33-21-23-35(41)29-33)47(45)48-46(58(39-17-9-3-10-18-39)40-19-11-4-12-20-40)28-26-44-50(48)56-52(54-44)42-32-34-22-24-36(42)30-34/h1-28,33-36,41-42,51-52H,29-32H2.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane?
[2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane has a molecular weight of 794.87 g/mol, XLogP of 9.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-5-enyl)-4-[2-(2-bicyclo[2.2.1]hept-5-enyl)-5-diphenylphosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-diphenylphosphane is sourced from PubChem (CID 88878285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).