[(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane

C43H42NOP3 — CID 57179888

IUPAC[(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane
SMILESCc1cccc(P(=O)(c2cccc(C)c2)N2C[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]2CP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H42NOP3/c1-34-17-15-27-42(29-34)48(45,43-28-16-18-35(2)30-43)44-32-41(47(39-23-11-5-12-24-39)40-25-13-6-14-26-40)31-36(44)33-46(37-19-7-3-8-20-37)38-21-9-4-10-22-38/h3-30,36,41H,31-33H2,1-2H3/t36-,41-/m0/s1
InChIKeyNEKGSKXDNREZDX-ASVWIKLXSA-N
MW681.74 g/mol
LogP8.24
Rot. Bonds10

About [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane

[(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane (PubChem CID 57179888) has the molecular formula C43H42NOP3 and a molecular weight of 681.74 g/mol. Its IUPAC name is [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane
PubChem CID57179888
Molecular FormulaC43H42NOP3
Molecular Weight681.74 g/mol
Exact Mass681.25
IUPAC Name[(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane
SMILESCc1cccc(P(=O)(c2cccc(C)c2)N2C[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]2CP(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H42NOP3/c1-34-17-15-27-42(29-34)48(45,43-28-16-18-35(2)30-43)44-32-41(47(39-23-11-5-12-24-39)40-25-13-6-14-26-40)31-36(44)33-46(37-19-7-3-8-20-37)38-21-9-4-10-22-38/h3-30,36,41H,31-33H2,1-2H3/t36-,41-/m0/s1
InChIKeyNEKGSKXDNREZDX-ASVWIKLXSA-N
XLogP8.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+)-N-Benzyl-(3R,4R)-bis(diphenylphosphino)pyrrolidine
CID 10985824
Phosphine oxide, diphenyl((alpha-(2-pyrrolidinyl)ethyl)benzyl)-
CID 103512
Phosphine oxide, diphenyl((alpha-phenyl-alpha-((2-pyrrolidinyl)ethyl))benzyl)-, hydrochloride
CID 103947
(R)-(+)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 10887135
(S)-(-)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 12743567
(3S,4S)-1-Benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine
CID 10907542
1-Benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine
CID 88551762
(1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide
CID 16665134
((Dicyclohexylamino)methyl)di-p-tolylphosphine oxide
CID 20106172
{4,5-Bis[di(p-tolyl)phosphinylpentyl]}dibutyl-amine
CID 129762892
CID 134837833
CID 134837833
(1S)-N-diphenylphosphoryl-1-phenyl-N-[phenyl(trimethylstannyl)methyl]ethanamine
CID 135007441

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane?
The IUPAC name of [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane (CID 57179888) is [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane.
What is the SMILES notation for [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane?
The canonical SMILES for [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane is Cc1cccc(P(=O)(c2cccc(C)c2)N2C[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]2CP(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane?
The InChIKey is NEKGSKXDNREZDX-ASVWIKLXSA-N. The full InChI is InChI=1S/C43H42NOP3/c1-34-17-15-27-42(29-34)48(45,43-28-16-18-35(2)30-43)44-32-41(47(39-23-11-5-12-24-39)40-25-13-6-14-26-40)31-36(44)33-46(37-19-7-3-8-20-37)38-21-9-4-10-22-38/h3-30,36,41H,31-33H2,1-2H3/t36-,41-/m0/s1.
What are the key properties of [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane?
[(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane has a molecular weight of 681.74 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane is sourced from PubChem (CID 57179888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).