4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile

C81H32F3N15 — CID 159260844

About 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 159260844) has the molecular formula C81H32F3N15 and a molecular weight of 1272.25 g/mol. Its IUPAC name is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 159260844
• Molecular Formula: C81H32F3N15
• Molecular Weight: 1272.25 g/mol
• Exact Mass: 1271.29
• IUPAC Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3cc(C)cc(C(F)(F)F)c3)cc2-c2cc(-n3c4ccc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])cc4c4cc(-c5c([N+]#[C-])cc(C#N)cc5[N+]#[C-])ccc43)ccc2[N+]#[C-])c([N+]#[C-])c1
• InChI: InChI=1S/C81H32F3N15/c1-44-21-53(29-57(22-44)81(82,83)84)48-9-16-74(99-75-19-11-50(78-55(42-89)24-46(39-86)26-68(78)94-5)33-64(75)65-34-51(12-20-76(65)99)79-56(43-90)30-58(91-2)36-71(79)97-8)61(31-48)60-37-59(14-15-66(60)92-3)98-72-17-10-49(77-54(41-88)23-45(38-85)25-67(77)93-4)32-62(72)63-35-52(13-18-73(63)98)80-69(95-6)27-47(40-87)28-70(80)96-7/h9-37H,1H3
• InChIKey: JMPMKRNAZPKIJE-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 183.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.25
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 159260844) is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3cc(C)cc(C(F)(F)F)c3)cc2-c2cc(-n3c4ccc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])cc4c4cc(-c5c([N+]#[C-])cc(C#N)cc5[N+]#[C-])ccc43)ccc2[N+]#[C-])c([N+]#[C-])c1.

What is the InChIKey of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The InChIKey is JMPMKRNAZPKIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H32F3N15/c1-44-21-53(29-57(22-44)81(82,83)84)48-9-16-74(99-75-19-11-50(78-55(42-89)24-46(39-86)26-68(78)94-5)33-64(75)65-34-51(12-20-76(65)99)79-56(43-90)30-58(91-2)36-71(79)97-8)61(31-48)60-37-59(14-15-66(60)92-3)98-72-17-10-49(77-54(41-88)23-45(38-85)25-67(77)93-4)32-62(72)63-35-52(13-18-73(63)98)80-69(95-6)27-47(40-87)28-70(80)96-7/h9-37H,1H3.

What are the key properties of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1272.25 g/mol, XLogP of 22.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 159260844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).