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

C53H30F3N5 — CID 158190682

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

4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (PubChem CID 158190682) has the molecular formula C53H30F3N5 and a molecular weight of 793.85 g/mol. Its IUPAC name is 4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 158190682
• Molecular Formula: C53H30F3N5
• Molecular Weight: 793.85 g/mol
• Exact Mass: 793.25
• IUPAC Name: 4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4c(-c5c(C)cccc5C(F)(F)F)ccc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4[N+]#[C-])c3c2)cc1
• InChI: InChI=1S/C53H30F3N5/c1-32-9-8-12-44(53(54,55)56)50(32)43-27-28-47(60-45-13-6-4-10-39(45)41-25-21-36(29-48(41)60)34-17-15-33(31-57)16-18-34)51(59-3)52(43)61-46-14-7-5-11-40(46)42-26-22-37(30-49(42)61)35-19-23-38(58-2)24-20-35/h4-30H,1H3
• InChIKey: SENZYFMTENPSQR-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 42.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.85
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (CID 158190682) is 4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

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

The canonical SMILES for 4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4c(-c5c(C)cccc5C(F)(F)F)ccc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4[N+]#[C-])c3c2)cc1.

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

The InChIKey is SENZYFMTENPSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F3N5/c1-32-9-8-12-44(53(54,55)56)50(32)43-27-28-47(60-45-13-6-4-10-39(45)41-25-21-36(29-48(41)60)34-17-15-33(31-57)16-18-34)51(59-3)52(43)61-46-14-7-5-11-40(46)42-26-22-37(30-49(42)61)35-19-23-38(58-2)24-20-35/h4-30H,1H3.

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

4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 793.85 g/mol, XLogP of 15.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 158190682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).