3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile

C36H28N2 — CID 24761753

IUPAC3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile
SMILESN#CC(Cc1cccc(CC(C#N)(c2ccccc2)c2ccccc2)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28N2/c37-27-35(31-16-5-1-6-17-31,32-18-7-2-8-19-32)25-29-14-13-15-30(24-29)26-36(28-38,33-20-9-3-10-21-33)34-22-11-4-12-23-34/h1-24H,25-26H2
InChIKeyNAVDEDDSGYSIEW-UHFFFAOYSA-N
MW488.63 g/mol
LogP7.79
Rot. Bonds8

About 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile

3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile (PubChem CID 24761753) has the molecular formula C36H28N2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile
PubChem CID24761753
Molecular FormulaC36H28N2
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile
SMILESN#CC(Cc1cccc(CC(C#N)(c2ccccc2)c2ccccc2)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28N2/c37-27-35(31-16-5-1-6-17-31,32-18-7-2-8-19-32)25-29-14-13-15-30(24-29)26-36(28-38,33-20-9-3-10-21-33)34-22-11-4-12-23-34/h1-24H,25-26H2
InChIKeyNAVDEDDSGYSIEW-UHFFFAOYSA-N
XLogP7.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile?
The IUPAC name of 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile (CID 24761753) is 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile is N#CC(Cc1cccc(CC(C#N)(c2ccccc2)c2ccccc2)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile?
The InChIKey is NAVDEDDSGYSIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2/c37-27-35(31-16-5-1-6-17-31,32-18-7-2-8-19-32)25-29-14-13-15-30(24-29)26-36(28-38,33-20-9-3-10-21-33)34-22-11-4-12-23-34/h1-24H,25-26H2.
What are the key properties of 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile?
3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile has a molecular weight of 488.63 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyano-2,2-diphenylethyl)phenyl]-2,2-diphenylpropanenitrile is sourced from PubChem (CID 24761753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).