1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium

C41H29F3N3S+ — CID 169300974

IUPAC1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium
SMILESCc1cc2sc(C(F)(F)F)c(-c3ccncc3)c2cc1-c1n(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C41H29F3N3S/c1-26-24-37-34(38(31-20-22-45-23-21-31)39(48-37)41(42,43)44)25-33(26)40-46(2)35-10-6-7-11-36(35)47(40)32-18-16-30(17-19-32)29-14-12-28(13-15-29)27-8-4-3-5-9-27/h3-25H,1-2H3/q+1
InChIKeyUKESZSYDPMZKKE-UHFFFAOYSA-N
MW652.77 g/mol
LogP11.06
Rot. Bonds5

About 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium

1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium (PubChem CID 169300974) has the molecular formula C41H29F3N3S+ and a molecular weight of 652.77 g/mol. Its IUPAC name is 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium
PubChem CID169300974
Molecular FormulaC41H29F3N3S+
Molecular Weight652.77 g/mol
Exact Mass652.20
IUPAC Name1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium
SMILESCc1cc2sc(C(F)(F)F)c(-c3ccncc3)c2cc1-c1n(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C41H29F3N3S/c1-26-24-37-34(38(31-20-22-45-23-21-31)39(48-37)41(42,43)44)25-33(26)40-46(2)35-10-6-7-11-36(35)47(40)32-18-16-30(17-19-32)29-14-12-28(13-15-29)27-8-4-3-5-9-27/h3-25H,1-2H3/q+1
InChIKeyUKESZSYDPMZKKE-UHFFFAOYSA-N
XLogP11.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium?
The IUPAC name of 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium (CID 169300974) is 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium is Cc1cc2sc(C(F)(F)F)c(-c3ccncc3)c2cc1-c1n(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium?
The InChIKey is UKESZSYDPMZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F3N3S/c1-26-24-37-34(38(31-20-22-45-23-21-31)39(48-37)41(42,43)44)25-33(26)40-46(2)35-10-6-7-11-36(35)47(40)32-18-16-30(17-19-32)29-14-12-28(13-15-29)27-8-4-3-5-9-27/h3-25H,1-2H3/q+1.
What are the key properties of 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium?
1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium has a molecular weight of 652.77 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-[4-(4-phenylphenyl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 169300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).