[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane

C39H48P2 — CID 98462259

IUPAC[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane
SMILESC[C@H](C1CCCC1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@@H]1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C39H48P2/c1-27(40(38-25-28-19-21-30(38)23-28)39-26-29-20-22-31(39)24-29)34-16-10-17-35(34)36-15-8-9-18-37(36)41(32-11-4-2-5-12-32)33-13-6-3-7-14-33/h2-9,11-15,18,27-31,34-35,38-39H,10,16-17,19-26H2,1H3/t27-,28-,29-,30+,31+,34?,35?,38-,39+,40?/m1/s1
InChIKeyKFFBAYPLYMPJFE-XEVUOKFZSA-N
MW578.76 g/mol
LogP9.58
Rot. Bonds8

About [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane

[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane (PubChem CID 98462259) has the molecular formula C39H48P2 and a molecular weight of 578.76 g/mol. Its IUPAC name is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane.

Molecular Properties

Compound Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane
PubChem CID98462259
Molecular FormulaC39H48P2
Molecular Weight578.76 g/mol
Exact Mass578.32
IUPAC Name[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane
SMILESC[C@H](C1CCCC1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@@H]1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C39H48P2/c1-27(40(38-25-28-19-21-30(38)23-28)39-26-29-20-22-31(39)24-29)34-16-10-17-35(34)36-15-8-9-18-37(36)41(32-11-4-2-5-12-32)33-13-6-3-7-14-33/h2-9,11-15,18,27-31,34-35,38-39H,10,16-17,19-26H2,1H3/t27-,28-,29-,30+,31+,34?,35?,38-,39+,40?/m1/s1
InChIKeyKFFBAYPLYMPJFE-XEVUOKFZSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane with MolForge

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Related Compounds

carbanide;cyclopentane;dicyclohexyl-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;iron(2+)
CID 155819532
[2-[(1S,2R)-2-diphenylphosphanylcyclopentyl]phenyl]-diphenylphosphane
CID 101125838
bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron
CID 155886280
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-diphenylphosphane
CID 102055643
ditert-butyl-[[2-(2-diphenylphosphanylphenyl)cyclopentyl]methyl]phosphane
CID 137471998
[2-[(2S)-3-butyl-2-methylcyclohexyl]phenyl]-diphenylphosphane
CID 129046215
1-[2-(1-diphenylphosphanylethyl)cyclopentyl]ethyl-diphenylphosphane
CID 23403232
[2-(9-borabicyclo[3.3.1]nonan-9-yl)phenyl]-diphenylphosphane
CID 122389863
[2-(1-methylpyrrolidin-2-yl)phenyl]-diphenylphosphane
CID 90267040
dicyclohexyl-[(1S)-1-[(1S,2R)-2-diphenylphosphanylcyclopentyl]ethyl]phosphane
CID 129406680
dicyclohexyl-[1-[(2R)-2-diphenylphosphanylcyclopentyl]ethyl]phosphane
CID 121477932
(1S,2S,4R)-2-(2-phenylphenyl)bicyclo[2.2.1]heptane
CID 16687687

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane?
The IUPAC name of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane (CID 98462259) is [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane.
What is the SMILES notation for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane?
The canonical SMILES for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane is C[C@H](C1CCCC1c1ccccc1P(c1ccccc1)c1ccccc1)P([C@@H]1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane?
The InChIKey is KFFBAYPLYMPJFE-XEVUOKFZSA-N. The full InChI is InChI=1S/C39H48P2/c1-27(40(38-25-28-19-21-30(38)23-28)39-26-29-20-22-31(39)24-29)34-16-10-17-35(34)36-15-8-9-18-37(36)41(32-11-4-2-5-12-32)33-13-6-3-7-14-33/h2-9,11-15,18,27-31,34-35,38-39H,10,16-17,19-26H2,1H3/t27-,28-,29-,30+,31+,34?,35?,38-,39+,40?/m1/s1.
What are the key properties of [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane?
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane has a molecular weight of 578.76 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane is sourced from PubChem (CID 98462259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).