2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C38H28FN4O+ — CID 172534180

About 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 172534180) has the molecular formula C38H28FN4O+ and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 172534180
• Molecular Formula: C38H28FN4O+
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.22
• IUPAC Name: 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2c[n+](-c3ccccc3F)c3ccccc32)c1
• InChI: InChI=1S/C38H28FN4O/c1-25-17-18-40-38(21-25)43-33-11-5-3-9-30(33)31-16-15-28(23-37(31)43)44-29-20-26(2)19-27(22-29)41-24-42(34-12-6-4-10-32(34)39)36-14-8-7-13-35(36)41/h3-24H,1-2H3/q+1
• InChIKey: MTJMVUAWAIOGAF-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 172534180) is 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2c[n+](-c3ccccc3F)c3ccccc32)c1.

What is the InChIKey of 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is MTJMVUAWAIOGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN4O/c1-25-17-18-40-38(21-25)43-33-11-5-3-9-30(33)31-16-15-28(23-37(31)43)44-29-20-26(2)19-27(22-29)41-24-42(34-12-6-4-10-32(34)39)36-14-8-7-13-35(36)41/h3-24H,1-2H3/q+1.

What are the key properties of 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 575.67 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-fluorophenyl)benzimidazol-3-ium-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172534180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).