2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile

C20H26N4 — CID 66630267

IUPAC2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile
SMILESCCCCCCC(CCCC)c1nc2cc(C#N)c(C#N)cc2[nH]1
InChIInChI=1S/C20H26N4/c1-3-5-7-8-10-15(9-6-4-2)20-23-18-11-16(13-21)17(14-22)12-19(18)24-20/h11-12,15H,3-10H2,1-2H3,(H,23,24)
InChIKeyVSCXIRQLFLWVRY-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.55
Rot. Bonds9

About 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile

2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile (PubChem CID 66630267) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile
PubChem CID66630267
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile
SMILESCCCCCCC(CCCC)c1nc2cc(C#N)c(C#N)cc2[nH]1
InChIInChI=1S/C20H26N4/c1-3-5-7-8-10-15(9-6-4-2)20-23-18-11-16(13-21)17(14-22)12-19(18)24-20/h11-12,15H,3-10H2,1-2H3,(H,23,24)
InChIKeyVSCXIRQLFLWVRY-UHFFFAOYSA-N
XLogP5.55
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile?
The IUPAC name of 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile (CID 66630267) is 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile.
What is the SMILES notation for 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile?
The canonical SMILES for 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile is CCCCCCC(CCCC)c1nc2cc(C#N)c(C#N)cc2[nH]1.
What is the InChIKey of 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile?
The InChIKey is VSCXIRQLFLWVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1-3-5-7-8-10-15(9-6-4-2)20-23-18-11-16(13-21)17(14-22)12-19(18)24-20/h11-12,15H,3-10H2,1-2H3,(H,23,24).
What are the key properties of 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile?
2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile has a molecular weight of 322.46 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile is sourced from PubChem (CID 66630267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).