1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde

C23H29N3OS — CID 143561930

IUPAC1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde
SMILESCC(C)(C)c1nc2cc(Sn3ccc(C=O)c3)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H29N3OS/c1-23(2,3)22-24-20-13-19(28-25-12-11-18(14-25)16-27)9-10-21(20)26(22)15-17-7-5-4-6-8-17/h9-14,16-17H,4-8,15H2,1-3H3
InChIKeyYFIQCIIWBXJNPV-UHFFFAOYSA-N
MW395.57 g/mol
LogP6.08
Rot. Bonds5

About 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde

1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde (PubChem CID 143561930) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde
PubChem CID143561930
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde
SMILESCC(C)(C)c1nc2cc(Sn3ccc(C=O)c3)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H29N3OS/c1-23(2,3)22-24-20-13-19(28-25-12-11-18(14-25)16-27)9-10-21(20)26(22)15-17-7-5-4-6-8-17/h9-14,16-17H,4-8,15H2,1-3H3
InChIKeyYFIQCIIWBXJNPV-UHFFFAOYSA-N
XLogP6.08
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-5-thiol
CID 58010440
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
N-methyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carboxamide
CID 143562000
4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 58010361
N-[2-tert-butyl-1-(cyclooctylmethyl)benzimidazol-5-yl]acetamide;molecular hydrogen
CID 143022132
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
2-tert-butyl-1-(cycloheptylmethyl)-N,N-diethylbenzimidazole-5-carboxamide
CID 142973031
2-tert-butyl-1-(cyclohexylmethyl)-5-(1-hydroxypyridin-1-ium-4-yl)sulfinylbenzimidazole
CID 162155045
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde (CID 143561930) is 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde is CC(C)(C)c1nc2cc(Sn3ccc(C=O)c3)ccc2n1CC1CCCCC1.
What is the InChIKey of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde?
The InChIKey is YFIQCIIWBXJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-23(2,3)22-24-20-13-19(28-25-12-11-18(14-25)16-27)9-10-21(20)26(22)15-17-7-5-4-6-8-17/h9-14,16-17H,4-8,15H2,1-3H3.
What are the key properties of 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde?
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde has a molecular weight of 395.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde is sourced from PubChem (CID 143561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).