dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane

C29H41NP2 — CID 14646168

IUPACdicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane
SMILESc1ccc(P(C[C@@H]2C[C@H](P(C3CCCCC3)C3CCCCC3)CN2)c2ccccc2)cc1
InChIInChI=1S/C29H41NP2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)23-24-21-29(22-30-24)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-2,5-8,13-16,24,27-30H,3-4,9-12,17-23H2/t24-,29-/m0/s1
InChIKeyIGMXXCSYLIDCLZ-OUTSHDOLSA-N
MW465.60 g/mol
LogP7.00
Rot. Bonds7

About dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane

dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane (PubChem CID 14646168) has the molecular formula C29H41NP2 and a molecular weight of 465.60 g/mol. Its IUPAC name is dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane
PubChem CID14646168
Molecular FormulaC29H41NP2
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Namedicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane
SMILESc1ccc(P(C[C@@H]2C[C@H](P(C3CCCCC3)C3CCCCC3)CN2)c2ccccc2)cc1
InChIInChI=1S/C29H41NP2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)23-24-21-29(22-30-24)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-2,5-8,13-16,24,27-30H,3-4,9-12,17-23H2/t24-,29-/m0/s1
InChIKeyIGMXXCSYLIDCLZ-OUTSHDOLSA-N
XLogP7.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane?
The IUPAC name of dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane (CID 14646168) is dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane.
What is the SMILES notation for dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane?
The canonical SMILES for dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane is c1ccc(P(C[C@@H]2C[C@H](P(C3CCCCC3)C3CCCCC3)CN2)c2ccccc2)cc1.
What is the InChIKey of dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane?
The InChIKey is IGMXXCSYLIDCLZ-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H41NP2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)23-24-21-29(22-30-24)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-2,5-8,13-16,24,27-30H,3-4,9-12,17-23H2/t24-,29-/m0/s1.
What are the key properties of dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane?
dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane has a molecular weight of 465.60 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[(3S,5S)-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane is sourced from PubChem (CID 14646168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).