6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole

C24H22ClN3 — CID 25061706

IUPAC6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole
SMILESC=Cc1cnc(-c2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C24H22ClN3/c1-5-15-12-19(25)22(26-14-15)16-6-8-17(9-7-16)23-27-20-11-10-18(24(2,3)4)13-21(20)28-23/h5-14H,1H2,2-4H3,(H,27,28)
InChIKeyVQNXSYXBGXLCPS-UHFFFAOYSA-N
MW387.91 g/mol
LogP6.89
Rot. Bonds3

About 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole

6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole (PubChem CID 25061706) has the molecular formula C24H22ClN3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole
PubChem CID25061706
Molecular FormulaC24H22ClN3
Molecular Weight387.91 g/mol
Exact Mass387.15
IUPAC Name6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole
SMILESC=Cc1cnc(-c2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C24H22ClN3/c1-5-15-12-19(25)22(26-14-15)16-6-8-17(9-7-16)23-27-20-11-10-18(24(2,3)4)13-21(20)28-23/h5-14H,1H2,2-4H3,(H,27,28)
InChIKeyVQNXSYXBGXLCPS-UHFFFAOYSA-N
XLogP6.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[5-(bromomethyl)-3-chloro-2-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 25061702
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
2-[4-(3-chloropyrazin-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 11588862
5-(6-tert-butyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-amine
CID 155678873
6-tert-butyl-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 52940686
N'-[3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-chlorophenoxy]propyl]-N-methylethane-1,2-diamine
CID 163966385
N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine
CID 163425799
2-(3,5-dichlorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455237
2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine
CID 59530582
N-[2-methyl-2-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]propyl]acetamide
CID 19840405
5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-amine
CID 81455369
[4-[3,5-dichloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
CID 162662664

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole (CID 25061706) is 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole is C=Cc1cnc(-c2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(Cl)c1.
What is the InChIKey of 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole?
The InChIKey is VQNXSYXBGXLCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3/c1-5-15-12-19(25)22(26-14-15)16-6-8-17(9-7-16)23-27-20-11-10-18(24(2,3)4)13-21(20)28-23/h5-14H,1H2,2-4H3,(H,27,28).
What are the key properties of 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole?
6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole has a molecular weight of 387.91 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 25061706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).