2-(4-tert-butylphenyl)-1-pentylbenzimidazole

C22H28N2 — CID 84571437

IUPAC2-(4-tert-butylphenyl)-1-pentylbenzimidazole
SMILESCCCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H28N2/c1-5-6-9-16-24-20-11-8-7-10-19(20)23-21(24)17-12-14-18(15-13-17)22(2,3)4/h7-8,10-15H,5-6,9,16H2,1-4H3
InChIKeyMNNIINNHUPIOOE-UHFFFAOYSA-N
MW320.48 g/mol
LogP6.19
Rot. Bonds5

About 2-(4-tert-butylphenyl)-1-pentylbenzimidazole

2-(4-tert-butylphenyl)-1-pentylbenzimidazole (PubChem CID 84571437) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-pentylbenzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-pentylbenzimidazole
PubChem CID84571437
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name2-(4-tert-butylphenyl)-1-pentylbenzimidazole
SMILESCCCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H28N2/c1-5-6-9-16-24-20-11-8-7-10-19(20)23-21(24)17-12-14-18(15-13-17)22(2,3)4/h7-8,10-15H,5-6,9,16H2,1-4H3
InChIKeyMNNIINNHUPIOOE-UHFFFAOYSA-N
XLogP6.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-pentylbenzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-1-pentylbenzimidazole (CID 84571437) is 2-(4-tert-butylphenyl)-1-pentylbenzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-pentylbenzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-pentylbenzimidazole is CCCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-pentylbenzimidazole?
The InChIKey is MNNIINNHUPIOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-5-6-9-16-24-20-11-8-7-10-19(20)23-21(24)17-12-14-18(15-13-17)22(2,3)4/h7-8,10-15H,5-6,9,16H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-pentylbenzimidazole?
2-(4-tert-butylphenyl)-1-pentylbenzimidazole has a molecular weight of 320.48 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-pentylbenzimidazole is sourced from PubChem (CID 84571437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).