1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole

C21H25BrN2 — CID 155606572

IUPAC1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole
SMILESCC(C)(C)c1cc(Br)cc(-n2cnc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C21H25BrN2/c1-20(2,3)14-7-8-18-19(11-14)24(13-23-18)17-10-15(21(4,5)6)9-16(22)12-17/h7-13H,1-6H3
InChIKeySMDMRKRFQNUQRS-UHFFFAOYSA-N
MW385.35 g/mol
LogP6.38
Rot. Bonds1

About 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole

1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole (PubChem CID 155606572) has the molecular formula C21H25BrN2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole.

Molecular Properties

Compound Name1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole
PubChem CID155606572
Molecular FormulaC21H25BrN2
Molecular Weight385.35 g/mol
Exact Mass384.12
IUPAC Name1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole
SMILESCC(C)(C)c1cc(Br)cc(-n2cnc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C21H25BrN2/c1-20(2,3)14-7-8-18-19(11-14)24(13-23-18)17-10-15(21(4,5)6)9-16(22)12-17/h7-13H,1-6H3
InChIKeySMDMRKRFQNUQRS-UHFFFAOYSA-N
XLogP6.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.35
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole?
The IUPAC name of 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole (CID 155606572) is 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole.
What is the SMILES notation for 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole?
The canonical SMILES for 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole is CC(C)(C)c1cc(Br)cc(-n2cnc3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole?
The InChIKey is SMDMRKRFQNUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2/c1-20(2,3)14-7-8-18-19(11-14)24(13-23-18)17-10-15(21(4,5)6)9-16(22)12-17/h7-13H,1-6H3.
What are the key properties of 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole?
1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole has a molecular weight of 385.35 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole is sourced from PubChem (CID 155606572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).