[(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane

C34H36P2 — CID 11352671

IUPAC[(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane
SMILESCC1(C)[C@H]2C[C@H](P(c3ccccc3)c3ccccc3)[C@H](CP(c3ccccc3)c3ccccc3)[C@@H]1C2
InChIInChI=1S/C34H36P2/c1-34(2)26-23-32(34)31(25-35(27-15-7-3-8-16-27)28-17-9-4-10-18-28)33(24-26)36(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,26,31-33H,23-25H2,1-2H3/t26-,31-,32+,33+/m1/s1
InChIKeyPGECXHNUHRTXMH-FWXRQHCGSA-N
MW506.61 g/mol
LogP7.30
Rot. Bonds7

About [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane

[(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane (PubChem CID 11352671) has the molecular formula C34H36P2 and a molecular weight of 506.61 g/mol. Its IUPAC name is [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane.

Molecular Properties

Compound Name[(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane
PubChem CID11352671
Molecular FormulaC34H36P2
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name[(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane
SMILESCC1(C)[C@H]2C[C@H](P(c3ccccc3)c3ccccc3)[C@H](CP(c3ccccc3)c3ccccc3)[C@@H]1C2
InChIInChI=1S/C34H36P2/c1-34(2)26-23-32(34)31(25-35(27-15-7-3-8-16-27)28-17-9-4-10-18-28)33(24-26)36(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,26,31-33H,23-25H2,1-2H3/t26-,31-,32+,33+/m1/s1
InChIKeyPGECXHNUHRTXMH-FWXRQHCGSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane?
The IUPAC name of [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane (CID 11352671) is [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane.
What is the SMILES notation for [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane?
The canonical SMILES for [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane is CC1(C)[C@H]2C[C@H](P(c3ccccc3)c3ccccc3)[C@H](CP(c3ccccc3)c3ccccc3)[C@@H]1C2.
What is the InChIKey of [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane?
The InChIKey is PGECXHNUHRTXMH-FWXRQHCGSA-N. The full InChI is InChI=1S/C34H36P2/c1-34(2)26-23-32(34)31(25-35(27-15-7-3-8-16-27)28-17-9-4-10-18-28)33(24-26)36(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,26,31-33H,23-25H2,1-2H3/t26-,31-,32+,33+/m1/s1.
What are the key properties of [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane?
[(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane has a molecular weight of 506.61 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R)-3-diphenylphosphanyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diphenylphosphane is sourced from PubChem (CID 11352671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).