2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile

C20H18N2 — CID 122228852

IUPAC2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile
SMILESN#CCc1cc(-c2ccccc2)cn1CCc1ccccc1
InChIInChI=1S/C20H18N2/c21-13-11-20-15-19(18-9-5-2-6-10-18)16-22(20)14-12-17-7-3-1-4-8-17/h1-10,15-16H,11-12,14H2
InChIKeyKMISBLHIJNUMNI-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile

2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile (PubChem CID 122228852) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile
PubChem CID122228852
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile
SMILESN#CCc1cc(-c2ccccc2)cn1CCc1ccccc1
InChIInChI=1S/C20H18N2/c21-13-11-20-15-19(18-9-5-2-6-10-18)16-22(20)14-12-17-7-3-1-4-8-17/h1-10,15-16H,11-12,14H2
InChIKeyKMISBLHIJNUMNI-UHFFFAOYSA-N
XLogP4.46
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile (CID 122228852) is 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile is N#CCc1cc(-c2ccccc2)cn1CCc1ccccc1.
What is the InChIKey of 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile?
The InChIKey is KMISBLHIJNUMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c21-13-11-20-15-19(18-9-5-2-6-10-18)16-22(20)14-12-17-7-3-1-4-8-17/h1-10,15-16H,11-12,14H2.
What are the key properties of 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile?
2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile has a molecular weight of 286.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile is sourced from PubChem (CID 122228852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).