1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole

C28H32N2S — CID 134084042

IUPAC1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
SMILESCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(SCCC)cc21
InChIInChI=1S/C28H32N2S/c1-3-5-6-10-19-30-27-21-25(31-20-4-2)17-18-26(27)29-28(30)24-15-13-23(14-16-24)22-11-8-7-9-12-22/h7-9,11-18,21H,3-6,10,19-20H2,1-2H3
InChIKeyWADDBFRLLOJTNV-UHFFFAOYSA-N
MW428.65 g/mol
LogP8.45
Rot. Bonds10

About 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole

1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole (PubChem CID 134084042) has the molecular formula C28H32N2S and a molecular weight of 428.65 g/mol. Its IUPAC name is 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
PubChem CID134084042
Molecular FormulaC28H32N2S
Molecular Weight428.65 g/mol
Exact Mass428.23
IUPAC Name1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
SMILESCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(SCCC)cc21
InChIInChI=1S/C28H32N2S/c1-3-5-6-10-19-30-27-21-25(31-20-4-2)17-18-26(27)29-28(30)24-15-13-23(14-16-24)22-11-8-7-9-12-22/h7-9,11-18,21H,3-6,10,19-20H2,1-2H3
InChIKeyWADDBFRLLOJTNV-UHFFFAOYSA-N
XLogP8.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
CID 134084052
4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
CID 134083974
2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole
CID 134084050
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
1-hexyl-5-methoxy-2-(4-phenylphenyl)benzimidazole
CID 134083855
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole?
The IUPAC name of 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole (CID 134084042) is 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole.
What is the SMILES notation for 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole?
The canonical SMILES for 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole is CCCCCCn1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(SCCC)cc21.
What is the InChIKey of 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole?
The InChIKey is WADDBFRLLOJTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2S/c1-3-5-6-10-19-30-27-21-25(31-20-4-2)17-18-26(27)29-28(30)24-15-13-23(14-16-24)22-11-8-7-9-12-22/h7-9,11-18,21H,3-6,10,19-20H2,1-2H3.
What are the key properties of 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole?
1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole has a molecular weight of 428.65 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole is sourced from PubChem (CID 134084042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).