2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole

C32H30N3S+ — CID 158506995

IUPAC2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
SMILESCc1cc2nc(C(C)(C)C)sc2cc1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H30N3S/c1-21-19-25-29(36-31(33-25)32(2,3)4)20-24(21)30-34(5)27-17-11-12-18-28(27)35(30)26-16-10-9-15-23(26)22-13-7-6-8-14-22/h6-20H,1-5H3/q+1
InChIKeyJMCHLLUIDITNAY-UHFFFAOYSA-N
MW488.68 g/mol
LogP8.00
Rot. Bonds3

About 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole

2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole (PubChem CID 158506995) has the molecular formula C32H30N3S+ and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
PubChem CID158506995
Molecular FormulaC32H30N3S+
Molecular Weight488.68 g/mol
Exact Mass488.22
IUPAC Name2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
SMILESCc1cc2nc(C(C)(C)C)sc2cc1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C32H30N3S/c1-21-19-25-29(36-31(33-25)32(2,3)4)20-24(21)30-34(5)27-17-11-12-18-28(27)35(30)26-16-10-9-15-23(26)22-13-7-6-8-14-22/h6-20H,1-5H3/q+1
InChIKeyJMCHLLUIDITNAY-UHFFFAOYSA-N
XLogP8.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 58.00
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

2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789
2,4-difluoro-6-methyl-7-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464893
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 158026318
2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole
CID 162047328
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
CID 167365117
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole (CID 158506995) is 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole is Cc1cc2nc(C(C)(C)C)sc2cc1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
The InChIKey is JMCHLLUIDITNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N3S/c1-21-19-25-29(36-31(33-25)32(2,3)4)20-24(21)30-34(5)27-17-11-12-18-28(27)35(30)26-16-10-9-15-23(26)22-13-7-6-8-14-22/h6-20H,1-5H3/q+1.
What are the key properties of 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole has a molecular weight of 488.68 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 158506995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).