3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile

C23H21N3 — CID 123427980

IUPAC3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile
SMILESC=CC=C(C=CC)c1ccc(C)c(-n2cnc3cc(C)c(C#N)cc32)c1
InChIInChI=1S/C23H21N3/c1-5-7-18(8-6-2)19-10-9-16(3)22(12-19)26-15-25-21-11-17(4)20(14-24)13-23(21)26/h5-13,15H,1H2,2-4H3
InChIKeyJHGRZOSIUHRNNR-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.66
Rot. Bonds4

About 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile

3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile (PubChem CID 123427980) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile
PubChem CID123427980
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile
SMILESC=CC=C(C=CC)c1ccc(C)c(-n2cnc3cc(C)c(C#N)cc32)c1
InChIInChI=1S/C23H21N3/c1-5-7-18(8-6-2)19-10-9-16(3)22(12-19)26-15-25-21-11-17(4)20(14-24)13-23(21)26/h5-13,15H,1H2,2-4H3
InChIKeyJHGRZOSIUHRNNR-UHFFFAOYSA-N
XLogP5.66
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile (CID 123427980) is 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile is C=CC=C(C=CC)c1ccc(C)c(-n2cnc3cc(C)c(C#N)cc32)c1.
What is the InChIKey of 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile?
The InChIKey is JHGRZOSIUHRNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-5-7-18(8-6-2)19-10-9-16(3)22(12-19)26-15-25-21-11-17(4)20(14-24)13-23(21)26/h5-13,15H,1H2,2-4H3.
What are the key properties of 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile?
3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile has a molecular weight of 339.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hepta-1,3,5-trien-4-yl-2-methylphenyl)-6-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 123427980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).