1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine

C35H33NO2P2 — CID 88551762

IUPAC1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine
SMILESO=P(c1ccccc1)(c1ccccc1)C1CN(Cc2ccccc2)CC1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33NO2P2/c37-39(30-18-8-2-9-19-30,31-20-10-3-11-21-31)34-27-36(26-29-16-6-1-7-17-29)28-35(34)40(38,32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-25,34-35H,26-28H2
InChIKeyFLQRZTWLYFVZAJ-UHFFFAOYSA-N
MW561.60 g/mol
LogP6.27
Rot. Bonds8

About 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine

1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine (PubChem CID 88551762) has the molecular formula C35H33NO2P2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine
PubChem CID88551762
Molecular FormulaC35H33NO2P2
Molecular Weight561.60 g/mol
Exact Mass561.20
IUPAC Name1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine
SMILESO=P(c1ccccc1)(c1ccccc1)C1CN(Cc2ccccc2)CC1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33NO2P2/c37-39(30-18-8-2-9-19-30,31-20-10-3-11-21-31)34-27-36(26-29-16-6-1-7-17-29)28-35(34)40(38,32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-25,34-35H,26-28H2
InChIKeyFLQRZTWLYFVZAJ-UHFFFAOYSA-N
XLogP6.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine?
The IUPAC name of 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine (CID 88551762) is 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine.
What is the SMILES notation for 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine?
The canonical SMILES for 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine is O=P(c1ccccc1)(c1ccccc1)C1CN(Cc2ccccc2)CC1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine?
The InChIKey is FLQRZTWLYFVZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO2P2/c37-39(30-18-8-2-9-19-30,31-20-10-3-11-21-31)34-27-36(26-29-16-6-1-7-17-29)28-35(34)40(38,32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-25,34-35H,26-28H2.
What are the key properties of 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine?
1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine has a molecular weight of 561.60 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-bis(diphenylphosphoryl)pyrrolidine is sourced from PubChem (CID 88551762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).