2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C44H30FN5O — CID 172534036

About 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 172534036) has the molecular formula C44H30FN5O and a molecular weight of 663.76 g/mol. Its IUPAC name is 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 172534036
• Molecular Formula: C44H30FN5O
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.24
• IUPAC Name: 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: [C-]#[N+]c1ccc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)cc(N3CN(c4ccccc4F)c4ccccc43)c2)cc1
• InChI: InChI=1S/C44H30FN5O/c1-29-21-22-47-44(23-29)50-39-11-5-3-9-36(39)37-20-19-34(27-43(37)50)51-35-25-31(30-15-17-32(46-2)18-16-30)24-33(26-35)48-28-49(40-12-6-4-10-38(40)45)42-14-8-7-13-41(42)48/h3-27H,28H2,1H3
• InChIKey: YATZKBMEAGMKMX-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 37.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 172534036) is 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is [C-]#[N+]c1ccc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)cc(N3CN(c4ccccc4F)c4ccccc43)c2)cc1.

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

The InChIKey is YATZKBMEAGMKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30FN5O/c1-29-21-22-47-44(23-29)50-39-11-5-3-9-36(39)37-20-19-34(27-43(37)50)51-35-25-31(30-15-17-32(46-2)18-16-30)24-33(26-35)48-28-49(40-12-6-4-10-38(40)45)42-14-8-7-13-41(42)48/h3-27H,28H2,1H3.

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

2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 663.76 g/mol, XLogP of 11.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172534036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).