[(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane

C26H26P2 — CID 11787670

IUPAC[(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane
SMILESCC1=C(C)[C@H]2[C@H](P(c3ccccc3)c3ccccc3)C[C@@H]1[P@]2c1ccccc1
InChIInChI=1S/C26H26P2/c1-19-20(2)26-25(18-24(19)28(26)23-16-10-5-11-17-23)27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,18H2,1-2H3/t24-,25+,26-,28-/m0/s1
InChIKeySHDHINXTGBQSJY-RVUATISTSA-N
MW400.44 g/mol
LogP5.79
Rot. Bonds4

About [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane

[(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane (PubChem CID 11787670) has the molecular formula C26H26P2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane
PubChem CID11787670
Molecular FormulaC26H26P2
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name[(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane
SMILESCC1=C(C)[C@H]2[C@H](P(c3ccccc3)c3ccccc3)C[C@@H]1[P@]2c1ccccc1
InChIInChI=1S/C26H26P2/c1-19-20(2)26-25(18-24(19)28(26)23-16-10-5-11-17-23)27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,18H2,1-2H3/t24-,25+,26-,28-/m0/s1
InChIKeySHDHINXTGBQSJY-RVUATISTSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.79
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,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
The IUPAC name of [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane (CID 11787670) is [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane.
What is the SMILES notation for [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
The canonical SMILES for [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane is CC1=C(C)[C@H]2[C@H](P(c3ccccc3)c3ccccc3)C[C@@H]1[P@]2c1ccccc1.
What is the InChIKey of [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
The InChIKey is SHDHINXTGBQSJY-RVUATISTSA-N. The full InChI is InChI=1S/C26H26P2/c1-19-20(2)26-25(18-24(19)28(26)23-16-10-5-11-17-23)27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,18H2,1-2H3/t24-,25+,26-,28-/m0/s1.
What are the key properties of [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
[(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane has a molecular weight of 400.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,7S)-5,6-dimethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane is sourced from PubChem (CID 11787670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).