9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole

C59H40F3N3 — CID 158331682

About 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole

9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole (PubChem CID 158331682) has the molecular formula C59H40F3N3 and a molecular weight of 847.98 g/mol. Its IUPAC name is 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole
• PubChem CID: 158331682
• Molecular Formula: C59H40F3N3
• Molecular Weight: 847.98 g/mol
• Exact Mass: 847.32
• IUPAC Name: 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1-c1cc(-c2c(C)cccc2C(F)(F)F)ccc1-n1c2ccccc2c2cc(-c3cccc(C)c3)ccc21
• InChI: InChI=1S/C59H40F3N3/c1-36-13-9-16-39(31-36)41-25-28-53-46(33-41)44-18-5-7-22-51(44)64(53)55-30-27-43(57-38(3)15-11-20-49(57)59(60,61)62)35-48(55)58-50(63-4)21-12-24-56(58)65-52-23-8-6-19-45(52)47-34-42(26-29-54(47)65)40-17-10-14-37(2)32-40/h5-35H,1-3H3
• InChIKey: PAJFNFFZRMYJCJ-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	17.04
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 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The IUPAC name of 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole (CID 158331682) is 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole.

What is the SMILES notation for 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The canonical SMILES for 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1-c1cc(-c2c(C)cccc2C(F)(F)F)ccc1-n1c2ccccc2c2cc(-c3cccc(C)c3)ccc21.

What is the InChIKey of 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The InChIKey is PAJFNFFZRMYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40F3N3/c1-36-13-9-16-39(31-36)41-25-28-53-46(33-41)44-18-5-7-22-51(44)64(53)55-30-27-43(57-38(3)15-11-20-49(57)59(60,61)62)35-48(55)58-50(63-4)21-12-24-56(58)65-52-23-8-6-19-45(52)47-34-42(26-29-54(47)65)40-17-10-14-37(2)32-40/h5-35H,1-3H3.

What are the key properties of 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole has a molecular weight of 847.98 g/mol, XLogP of 17.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-isocyano-2-[2-[3-(3-methylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]-3-(3-methylphenyl)carbazole is sourced from PubChem (CID 158331682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).