3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole

C44H24F3N5S — CID 140850527

About 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole

3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole (PubChem CID 140850527) has the molecular formula C44H24F3N5S and a molecular weight of 711.77 g/mol. Its IUPAC name is 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
• PubChem CID: 140850527
• Molecular Formula: C44H24F3N5S
• Molecular Weight: 711.77 g/mol
• Exact Mass: 711.17
• IUPAC Name: 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1
• InChI: InChI=1S/C44H24F3N5S/c1-48-29-15-17-39-35(22-29)34-21-27(32-9-6-12-40-42(32)50-25-51(40)30-7-3-2-4-8-30)13-16-38(34)52(39)31-19-28(23-49-24-31)26-14-18-41-36(20-26)33-10-5-11-37(43(33)53-41)44(45,46)47/h2-25H
• InChIKey: SQHMIJPIBLZXTK-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 40.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	12.79
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 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole?

The IUPAC name of 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole (CID 140850527) is 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole.

What is the SMILES notation for 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole?

The canonical SMILES for 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1.

What is the InChIKey of 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole?

The InChIKey is SQHMIJPIBLZXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5S/c1-48-29-15-17-39-35(22-29)34-21-27(32-9-6-12-40-42(32)50-25-51(40)30-7-3-2-4-8-30)13-16-38(34)52(39)31-19-28(23-49-24-31)26-14-18-41-36(20-26)33-10-5-11-37(43(33)53-41)44(45,46)47/h2-25H.

What are the key properties of 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole?

3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole has a molecular weight of 711.77 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole is sourced from PubChem (CID 140850527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).