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

C54H38F3N3 — CID 153435105

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

3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole (PubChem CID 153435105) has the molecular formula C54H38F3N3 and a molecular weight of 785.91 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
• PubChem CID: 153435105
• Molecular Formula: C54H38F3N3
• Molecular Weight: 785.91 g/mol
• Exact Mass: 785.30
• IUPAC Name: 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)c1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21
• InChI: InChI=1S/C54H38F3N3/c1-32-17-22-39(34(3)27-32)36-19-24-50-44(29-36)41-11-6-8-15-48(41)59(50)51-26-21-38(54(55,56)57)31-46(51)43-13-10-14-47(58-5)53(43)60-49-16-9-7-12-42(49)45-30-37(20-25-52(45)60)40-23-18-33(2)28-35(40)4/h6-31H,1-4H3
• InChIKey: KKRFXNRKSWNGGO-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.91
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole (CID 153435105) is 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole.

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

The canonical SMILES for 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole is [C-]#[N+]c1cccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)c1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21.

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

The InChIKey is KKRFXNRKSWNGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F3N3/c1-32-17-22-39(34(3)27-32)36-19-24-50-44(29-36)41-11-6-8-15-48(41)59(50)51-26-21-38(54(55,56)57)31-46(51)43-13-10-14-47(58-5)53(43)60-49-16-9-7-12-42(49)45-30-37(20-25-52(45)60)40-23-18-33(2)28-35(40)4/h6-31H,1-4H3.

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

3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole has a molecular weight of 785.91 g/mol, XLogP of 15.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 153435105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).