2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile

C31H28N2 — CID 15877012

IUPAC2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile
SMILESCc1ccc(C2NC(c3ccc(C)cc3)C(C#N)(c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C31H28N2/c1-22-13-17-25(18-14-22)29-28(24-9-5-3-6-10-24)31(21-32,27-11-7-4-8-12-27)30(33-29)26-19-15-23(2)16-20-26/h3-20,28-30,33H,1-2H3
InChIKeyZPCYGBNNAMIJMI-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.93
Rot. Bonds4

About 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile

2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile (PubChem CID 15877012) has the molecular formula C31H28N2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile
PubChem CID15877012
Molecular FormulaC31H28N2
Molecular Weight428.58 g/mol
Exact Mass428.23
IUPAC Name2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile
SMILESCc1ccc(C2NC(c3ccc(C)cc3)C(C#N)(c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C31H28N2/c1-22-13-17-25(18-14-22)29-28(24-9-5-3-6-10-24)31(21-32,27-11-7-4-8-12-27)30(33-29)26-19-15-23(2)16-20-26/h3-20,28-30,33H,1-2H3
InChIKeyZPCYGBNNAMIJMI-UHFFFAOYSA-N
XLogP6.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile?
The IUPAC name of 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile (CID 15877012) is 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile?
The canonical SMILES for 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile is Cc1ccc(C2NC(c3ccc(C)cc3)C(C#N)(c3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile?
The InChIKey is ZPCYGBNNAMIJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2/c1-22-13-17-25(18-14-22)29-28(24-9-5-3-6-10-24)31(21-32,27-11-7-4-8-12-27)30(33-29)26-19-15-23(2)16-20-26/h3-20,28-30,33H,1-2H3.
What are the key properties of 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile?
2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile has a molecular weight of 428.58 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-methylphenyl)-3,4-diphenylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 15877012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).