4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile

C55H28F3N7 — CID 157460830

About 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile

4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile (PubChem CID 157460830) has the molecular formula C55H28F3N7 and a molecular weight of 843.87 g/mol. Its IUPAC name is 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile
• PubChem CID: 157460830
• Molecular Formula: C55H28F3N7
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.24
• IUPAC Name: 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4c(-c5c(C)cccc5C(F)(F)F)ccc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7[N+]#[C-])cc65)c4[N+]#[C-])c3c2)c(C#N)c1
• InChI: InChI=1S/C55H28F3N7/c1-32-10-9-13-45(55(56,57)58)52(32)44-24-25-49(64-47-14-7-5-11-40(47)42-22-18-35(29-50(42)64)39-20-16-33(30-59)26-46(39)62-3)53(63-4)54(44)65-48-15-8-6-12-41(48)43-21-17-34(28-51(43)65)38-23-19-37(61-2)27-36(38)31-60/h5-29H,1H3
• InChIKey: FXOWOAIEOVWFAR-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 70.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.87
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile (CID 157460830) is 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4c(-c5c(C)cccc5C(F)(F)F)ccc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7[N+]#[C-])cc65)c4[N+]#[C-])c3c2)c(C#N)c1.

What is the InChIKey of 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The InChIKey is FXOWOAIEOVWFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H28F3N7/c1-32-10-9-13-45(55(56,57)58)52(32)44-24-25-49(64-47-14-7-5-11-40(47)42-22-18-35(29-50(42)64)39-20-16-33(30-59)26-46(39)62-3)53(63-4)54(44)65-48-15-8-6-12-41(48)43-21-17-34(28-51(43)65)38-23-19-37(61-2)27-36(38)31-60/h5-29H,1H3.

What are the key properties of 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile has a molecular weight of 843.87 g/mol, XLogP of 15.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 157460830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).