3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole

C52H32F6N4 — CID 159128303

About 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole

3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole (PubChem CID 159128303) has the molecular formula C52H32F6N4 and a molecular weight of 826.84 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole
• PubChem CID: 159128303
• Molecular Formula: C52H32F6N4
• Molecular Weight: 826.84 g/mol
• Exact Mass: 826.25
• IUPAC Name: 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1
• InChI: InChI=1S/C52H32F6N4/c1-30-15-19-37(31(2)23-30)33-16-22-48-43(25-33)40-12-5-7-14-46(40)62(48)50-28-41(32-9-8-10-36(24-32)59-3)49(29-60-50)61-45-13-6-4-11-39(45)42-26-34(17-21-47(42)61)38-20-18-35(51(53,54)55)27-44(38)52(56,57)58/h4-29H,1-2H3
• InChIKey: ZADNCSLOPWVDBC-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 27.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.84
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole?

The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole (CID 159128303) is 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole.

What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole?

The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1.

What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole?

The InChIKey is ZADNCSLOPWVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F6N4/c1-30-15-19-37(31(2)23-30)33-16-22-48-43(25-33)40-12-5-7-14-46(40)62(48)50-28-41(32-9-8-10-36(24-32)59-3)49(29-60-50)61-45-13-6-4-11-39(45)42-26-34(17-21-47(42)61)38-20-18-35(51(53,54)55)27-44(38)52(56,57)58/h4-29H,1-2H3.

What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole?

3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole has a molecular weight of 826.84 g/mol, XLogP of 15.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis(trifluoromethyl)phenyl]-9-[6-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(3-isocyanophenyl)-3-pyridinyl]carbazole is sourced from PubChem (CID 159128303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).