4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C61H32F3N7 — CID 157112803

About 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 157112803) has the molecular formula C61H32F3N7 and a molecular weight of 919.97 g/mol. Its IUPAC name is 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 157112803
• Molecular Formula: C61H32F3N7
• Molecular Weight: 919.97 g/mol
• Exact Mass: 919.27
• IUPAC Name: 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C)cc(C(F)(F)F)c3)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c([N+]#[C-])c1
• InChI: InChI=1S/C61H32F3N7/c1-36-24-42(28-44(25-36)61(62,63)64)39-14-20-51(60(31-39)71-56-11-7-5-9-49(56)53-30-41(16-23-58(53)71)47-21-17-45(68-2)32-54(47)69-3)50-19-13-38(34-66)27-59(50)70-55-10-6-4-8-48(55)52-29-40(15-22-57(52)70)46-18-12-37(33-65)26-43(46)35-67/h4-32H,1H3
• InChIKey: GWYUYUNHGQWLBZ-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 89.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.97
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 157112803) is 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C)cc(C(F)(F)F)c3)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c([N+]#[C-])c1.

What is the InChIKey of 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is GWYUYUNHGQWLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32F3N7/c1-36-24-42(28-44(25-36)61(62,63)64)39-14-20-51(60(31-39)71-56-11-7-5-9-49(56)53-30-41(16-23-58(53)71)47-21-17-45(68-2)32-54(47)69-3)50-19-13-38(34-66)27-59(50)70-55-10-6-4-8-48(55)52-29-40(15-22-57(52)70)46-18-12-37(33-65)26-43(46)35-67/h4-32H,1H3.

What are the key properties of 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 919.97 g/mol, XLogP of 16.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 157112803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).