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

C31H28P2 — CID 98049940

IUPAC[(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane
SMILESC1=C[C@@H]2C[C@@H]1[C@@H](P(c1ccccc1)c1ccccc1)[C@@H]2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28P2/c1-5-13-26(14-6-1)32(27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,24-25,30-31H,23H2/t24-,25-,30-,31-/m1/s1
InChIKeyCDJHPMXMJUCLPA-KWINWIPXSA-N
MW462.51 g/mol
LogP6.20
Rot. Bonds6

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

[(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane (PubChem CID 98049940) has the molecular formula C31H28P2 and a molecular weight of 462.51 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane
PubChem CID98049940
Molecular FormulaC31H28P2
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name[(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane
SMILESC1=C[C@@H]2C[C@@H]1[C@@H](P(c1ccccc1)c1ccccc1)[C@@H]2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28P2/c1-5-13-26(14-6-1)32(27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,24-25,30-31H,23H2/t24-,25-,30-,31-/m1/s1
InChIKeyCDJHPMXMJUCLPA-KWINWIPXSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane?
The IUPAC name of [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane (CID 98049940) is [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane.
What is the SMILES notation for [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane?
The canonical SMILES for [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane is C1=C[C@@H]2C[C@@H]1[C@@H](P(c1ccccc1)c1ccccc1)[C@@H]2P(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane?
The InChIKey is CDJHPMXMJUCLPA-KWINWIPXSA-N. The full InChI is InChI=1S/C31H28P2/c1-5-13-26(14-6-1)32(27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,24-25,30-31H,23H2/t24-,25-,30-,31-/m1/s1.
What are the key properties of [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane?
[(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane has a molecular weight of 462.51 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane is sourced from PubChem (CID 98049940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).