9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole

C81H68F3N3 — CID 157206329

About 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole

9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole (PubChem CID 157206329) has the molecular formula C81H68F3N3 and a molecular weight of 1140.45 g/mol. Its IUPAC name is 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
• PubChem CID: 157206329
• Molecular Formula: C81H68F3N3
• Molecular Weight: 1140.45 g/mol
• Exact Mass: 1139.54
• IUPAC Name: 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1-c1cc(-c2cc(C)cc(C(F)(F)F)c2)ccc1-n1c2ccc(-c3c(C)cc(C)cc3C)cc2c2cc(-c3c(C)cc(C)cc3C)ccc21
• InChI: InChI=1S/C81H68F3N3/c1-44-28-49(6)76(50(7)29-44)58-19-24-70-64(40-58)65-41-59(77-51(8)30-45(2)31-52(77)9)20-25-71(65)86(70)74-23-18-57(62-36-48(5)37-63(38-62)81(82,83)84)39-68(74)80-69(85-14)16-15-17-75(80)87-72-26-21-60(78-53(10)32-46(3)33-54(78)11)42-66(72)67-43-61(22-27-73(67)87)79-55(12)34-47(4)35-56(79)13/h15-43H,1-13H3
• InChIKey: RUKMLXWMIWSMIC-UHFFFAOYSA-N
• XLogP: 23.46
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.45
LogP ≤ 5	23.46
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-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

The IUPAC name of 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole (CID 157206329) is 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole.

What is the SMILES notation for 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

The canonical SMILES for 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole is [C-]#[N+]c1cccc(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1-c1cc(-c2cc(C)cc(C(F)(F)F)c2)ccc1-n1c2ccc(-c3c(C)cc(C)cc3C)cc2c2cc(-c3c(C)cc(C)cc3C)ccc21.

What is the InChIKey of 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

The InChIKey is RUKMLXWMIWSMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H68F3N3/c1-44-28-49(6)76(50(7)29-44)58-19-24-70-64(40-58)65-41-59(77-51(8)30-45(2)31-52(77)9)20-25-71(65)86(70)74-23-18-57(62-36-48(5)37-63(38-62)81(82,83)84)39-68(74)80-69(85-14)16-15-17-75(80)87-72-26-21-60(78-53(10)32-46(3)33-54(78)11)42-66(72)67-43-61(22-27-73(67)87)79-55(12)34-47(4)35-56(79)13/h15-43H,1-13H3.

What are the key properties of 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole has a molecular weight of 1140.45 g/mol, XLogP of 23.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 157206329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).