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

C77H60F3N3 — CID 159969988

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

9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole (PubChem CID 159969988) has the molecular formula C77H60F3N3 and a molecular weight of 1084.34 g/mol. Its IUPAC name is 9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
• PubChem CID: 159969988
• Molecular Formula: C77H60F3N3
• Molecular Weight: 1084.34 g/mol
• Exact Mass: 1083.47
• IUPAC Name: 9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1-c1c(-c2cc(C)cc(C(F)(F)F)c2)cccc1-n1c2ccc(-c3cc(C)cc(C)c3)cc2c2cc(-c3cc(C)cc(C)c3)ccc21
• InChI: InChI=1S/C77H60F3N3/c1-44-25-45(2)30-57(29-44)53-17-21-69-64(40-53)65-41-54(58-31-46(3)26-47(4)32-58)18-22-70(65)82(69)73-15-11-13-63(61-37-52(9)38-62(39-61)77(78,79)80)75(73)76-68(81-10)14-12-16-74(76)83-71-23-19-55(59-33-48(5)27-49(6)34-59)42-66(71)67-43-56(20-24-72(67)83)60-35-50(7)28-51(8)36-60/h11-43H,1-9H3
• InChIKey: CZZHXCSKAUPELX-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.34
LogP ≤ 5	22.23
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(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole?

The IUPAC name of 9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole (CID 159969988) is 9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole.

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

The canonical SMILES for 9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole is [C-]#[N+]c1cccc(-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1-c1c(-c2cc(C)cc(C(F)(F)F)c2)cccc1-n1c2ccc(-c3cc(C)cc(C)c3)cc2c2cc(-c3cc(C)cc(C)c3)ccc21.

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

The InChIKey is CZZHXCSKAUPELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60F3N3/c1-44-25-45(2)30-57(29-44)53-17-21-69-64(40-53)65-41-54(58-31-46(3)26-47(4)32-58)18-22-70(65)82(69)73-15-11-13-63(61-37-52(9)38-62(39-61)77(78,79)80)75(73)76-68(81-10)14-12-16-74(76)83-71-23-19-55(59-33-48(5)27-49(6)34-59)42-66(71)67-43-56(20-24-72(67)83)60-35-50(7)28-51(8)36-60/h11-43H,1-9H3.

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

9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole has a molecular weight of 1084.34 g/mol, XLogP of 22.23, 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(3,5-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole is sourced from PubChem (CID 159969988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).