2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole

C40H32N3S+ — CID 162047328

IUPAC2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1nc2c(-c3n(-c4cccc5ccccc45)c4ccccc4[n+]3C)c(C)ccc2s1
InChIInChI=1S/C40H32N3S/c1-25-21-22-35-38(41-39(44-35)36-26(2)23-30(24-27(36)3)28-13-6-5-7-14-28)37(25)40-42(4)33-18-10-11-19-34(33)43(40)32-20-12-16-29-15-8-9-17-31(29)32/h5-24H,1-4H3/q+1
InChIKeyRGTHYSJOVWZCIV-UHFFFAOYSA-N
MW586.78 g/mol
LogP10.14
Rot. Bonds4

About 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole

2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole (PubChem CID 162047328) has the molecular formula C40H32N3S+ and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole
PubChem CID162047328
Molecular FormulaC40H32N3S+
Molecular Weight586.78 g/mol
Exact Mass586.23
IUPAC Name2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1nc2c(-c3n(-c4cccc5ccccc45)c4ccccc4[n+]3C)c(C)ccc2s1
InChIInChI=1S/C40H32N3S/c1-25-21-22-35-38(41-39(44-35)36-26(2)23-30(24-27(36)3)28-13-6-5-7-14-28)37(25)40-42(4)33-18-10-11-19-34(33)43(40)32-20-12-16-29-15-8-9-17-31(29)32/h5-24H,1-4H3/q+1
InChIKeyRGTHYSJOVWZCIV-UHFFFAOYSA-N
XLogP10.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 510.14
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

4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
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-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 158026318
9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene
CID 171043702
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 158506995
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene
CID 176823410
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole (CID 162047328) is 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole is Cc1cc(-c2ccccc2)cc(C)c1-c1nc2c(-c3n(-c4cccc5ccccc45)c4ccccc4[n+]3C)c(C)ccc2s1.
What is the InChIKey of 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole?
The InChIKey is RGTHYSJOVWZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N3S/c1-25-21-22-35-38(41-39(44-35)36-26(2)23-30(24-27(36)3)28-13-6-5-7-14-28)37(25)40-42(4)33-18-10-11-19-34(33)43(40)32-20-12-16-29-15-8-9-17-31(29)32/h5-24H,1-4H3/q+1.
What are the key properties of 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole?
2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole has a molecular weight of 586.78 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 162047328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).