2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile

C33H55N3 — CID 146386696

IUPAC2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile
SMILESCCCCCCCC(CCCCCC)c1nc2c(C#N)c(C(CCCC)CCCCCC)ccc2[nH]1
InChIInChI=1S/C33H55N3/c1-5-9-13-16-19-23-28(22-18-15-11-7-3)33-35-31-25-24-29(30(26-34)32(31)36-33)27(20-12-8-4)21-17-14-10-6-2/h24-25,27-28H,5-23H2,1-4H3,(H,35,36)
InChIKeyIWUHCDNHSSHODK-UHFFFAOYSA-N
MW493.82 g/mol
LogP11.09
Rot. Bonds21

About 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile

2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile (PubChem CID 146386696) has the molecular formula C33H55N3 and a molecular weight of 493.82 g/mol. Its IUPAC name is 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile
PubChem CID146386696
Molecular FormulaC33H55N3
Molecular Weight493.82 g/mol
Exact Mass493.44
IUPAC Name2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile
SMILESCCCCCCCC(CCCCCC)c1nc2c(C#N)c(C(CCCC)CCCCCC)ccc2[nH]1
InChIInChI=1S/C33H55N3/c1-5-9-13-16-19-23-28(22-18-15-11-7-3)33-35-31-25-24-29(30(26-34)32(31)36-33)27(20-12-8-4)21-17-14-10-6-2/h24-25,27-28H,5-23H2,1-4H3,(H,35,36)
InChIKeyIWUHCDNHSSHODK-UHFFFAOYSA-N
XLogP11.09
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
CID 113445156
2-undecan-5-yl-1H-benzimidazole-5,6-dicarbonitrile
CID 66630267
2-hexadecan-7-yl-1H-benzimidazole
CID 54269360
2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole
CID 82007530
2,4-dimethyl-1-undecan-5-ylbenzene
CID 123380808
1-dodecan-6-yl-2,4-diiodobenzene
CID 166788194
4-dodecan-6-ylbenzonitrile
CID 143747223
2-ethyl-3-tridecan-6-ylbenzonitrile
CID 175007744
3-dodecan-6-yl-4-methylpyridine
CID 129130745
6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile
CID 175058402
4-nonadecan-5-ylbenzene-1,3-diol
CID 171063201
4,6-dimethyl-2-octan-2-yloxypyridine-3-carbonitrile
CID 63512377

Frequently Asked Questions

What is the IUPAC name of 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile (CID 146386696) is 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile is CCCCCCCC(CCCCCC)c1nc2c(C#N)c(C(CCCC)CCCCCC)ccc2[nH]1.
What is the InChIKey of 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile?
The InChIKey is IWUHCDNHSSHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3/c1-5-9-13-16-19-23-28(22-18-15-11-7-3)33-35-31-25-24-29(30(26-34)32(31)36-33)27(20-12-8-4)21-17-14-10-6-2/h24-25,27-28H,5-23H2,1-4H3,(H,35,36).
What are the key properties of 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile?
2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile has a molecular weight of 493.82 g/mol, XLogP of 11.09, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecan-7-yl-5-undecan-5-yl-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 146386696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).