2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium

C42H42FN2S+ — CID 167365167

About 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium

2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 167365167) has the molecular formula C42H42FN2S+ and a molecular weight of 625.88 g/mol. Its IUPAC name is 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 167365167
• Molecular Formula: C42H42FN2S+
• Molecular Weight: 625.88 g/mol
• Exact Mass: 625.30
• IUPAC Name: 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium
• SMILES: Cc1cc2sc3ccc(-c4ccc(F)cc4)cc3c2cc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C42H42FN2S/c1-24(2)30-21-32(25(3)4)41(33(22-30)26(5)6)45-38-12-10-9-11-37(38)44(8)42(45)34-23-36-35-20-29(28-13-16-31(43)17-14-28)15-18-39(35)46-40(36)19-27(34)7/h9-26H,1-8H3/q+1
• InChIKey: MMZUBRUQZXTAFG-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 8.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.88
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

The IUPAC name of 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium (CID 167365167) is 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium.

What is the SMILES notation for 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

The canonical SMILES for 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1cc2sc3ccc(-c4ccc(F)cc4)cc3c2cc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

The InChIKey is MMZUBRUQZXTAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN2S/c1-24(2)30-21-32(25(3)4)41(33(22-30)26(5)6)45-38-12-10-9-11-37(38)44(8)42(45)34-23-36-35-20-29(28-13-16-31(43)17-14-28)15-18-39(35)46-40(36)19-27(34)7/h9-26H,1-8H3/q+1.

What are the key properties of 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 625.88 g/mol, XLogP of 11.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 167365167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).