4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile

C28H20N2O — CID 11223315

IUPAC4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)n(Cc3ccccc3)c2-c2ccco2)cc1
InChIInChI=1S/C28H20N2O/c29-19-21-13-15-23(16-14-21)25-18-26(24-10-5-2-6-11-24)30(20-22-8-3-1-4-9-22)28(25)27-12-7-17-31-27/h1-18H,20H2
InChIKeyWOXBJLPKTRRENE-UHFFFAOYSA-N
MW400.48 g/mol
LogP7.00
Rot. Bonds5

About 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile

4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile (PubChem CID 11223315) has the molecular formula C28H20N2O and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile
PubChem CID11223315
Molecular FormulaC28H20N2O
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)n(Cc3ccccc3)c2-c2ccco2)cc1
InChIInChI=1S/C28H20N2O/c29-19-21-13-15-23(16-14-21)25-18-26(24-10-5-2-6-11-24)30(20-22-8-3-1-4-9-22)28(25)27-12-7-17-31-27/h1-18H,20H2
InChIKeyWOXBJLPKTRRENE-UHFFFAOYSA-N
XLogP7.00
TPSA41.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile (CID 11223315) is 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccccc3)n(Cc3ccccc3)c2-c2ccco2)cc1.
What is the InChIKey of 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile?
The InChIKey is WOXBJLPKTRRENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O/c29-19-21-13-15-23(16-14-21)25-18-26(24-10-5-2-6-11-24)30(20-22-8-3-1-4-9-22)28(25)27-12-7-17-31-27/h1-18H,20H2.
What are the key properties of 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile?
4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile has a molecular weight of 400.48 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-2-(furan-2-yl)-5-phenylpyrrol-3-yl]benzonitrile is sourced from PubChem (CID 11223315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).