6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole

C32H30N3O+ — CID 159581509

IUPAC6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccccc3)oc2cc1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H30N3O/c1-21-19-26-29(36-30(33-26)22-11-7-6-8-12-22)20-25(21)31-34(5)27-13-9-10-14-28(27)35(31)24-17-15-23(16-18-24)32(2,3)4/h6-20H,1-5H3/q+1
InChIKeyAREZGTSYMIVWEY-UHFFFAOYSA-N
MW472.61 g/mol
LogP7.54
Rot. Bonds3

About 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole

6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole (PubChem CID 159581509) has the molecular formula C32H30N3O+ and a molecular weight of 472.61 g/mol. Its IUPAC name is 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
PubChem CID159581509
Molecular FormulaC32H30N3O+
Molecular Weight472.61 g/mol
Exact Mass472.24
IUPAC Name6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccccc3)oc2cc1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H30N3O/c1-21-19-26-29(36-30(33-26)22-11-7-6-8-12-22)20-25(21)31-34(5)27-13-9-10-14-28(27)35(31)24-17-15-23(16-18-24)32(2,3)4/h6-20H,1-5H3/q+1
InChIKeyAREZGTSYMIVWEY-UHFFFAOYSA-N
XLogP7.54
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
CID 59228139
2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 158506995
2-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228018
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464940
2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228443
6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228286
5-methyl-2-phenyl-1,3-benzoxazol-6-amine
CID 155036238

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole?
The IUPAC name of 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole (CID 159581509) is 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole is Cc1cc2nc(-c3ccccc3)oc2cc1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C.
What is the InChIKey of 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole?
The InChIKey is AREZGTSYMIVWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N3O/c1-21-19-26-29(36-30(33-26)22-11-7-6-8-12-22)20-25(21)31-34(5)27-13-9-10-14-28(27)35(31)24-17-15-23(16-18-24)32(2,3)4/h6-20H,1-5H3/q+1.
What are the key properties of 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole?
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole has a molecular weight of 472.61 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 159581509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).