3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile

C29H22N4O — CID 59387179

IUPAC3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1
InChIInChI=1S/C29H22N4O/c30-19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33-27(34)29(32-28(33)31,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-18H,20H2,(H2,31,32)
InChIKeyROMWOSHKXBEINS-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.83
Rot. Bonds5

About 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile

3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile (PubChem CID 59387179) has the molecular formula C29H22N4O and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
PubChem CID59387179
Molecular FormulaC29H22N4O
Molecular Weight442.52 g/mol
Exact Mass442.18
IUPAC Name3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1
InChIInChI=1S/C29H22N4O/c30-19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33-27(34)29(32-28(33)31,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-18H,20H2,(H2,31,32)
InChIKeyROMWOSHKXBEINS-UHFFFAOYSA-N
XLogP4.83
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile (CID 59387179) is 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1.
What is the InChIKey of 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is ROMWOSHKXBEINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O/c30-19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33-27(34)29(32-28(33)31,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-18H,20H2,(H2,31,32).
What are the key properties of 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 442.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 59387179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).