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

C66H34F3N9 — CID 158174471

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

4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 158174471) has the molecular formula C66H34F3N9 and a molecular weight of 1010.05 g/mol. Its IUPAC name is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 158174471
• Molecular Formula: C66H34F3N9
• Molecular Weight: 1010.05 g/mol
• Exact Mass: 1009.29
• IUPAC Name: 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]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-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)c([N+]#[C-])c1
• InChI: InChI=1S/C66H34F3N9/c1-39-15-17-41(18-16-39)52-32-47(65-76-56(43-11-7-5-8-12-43)35-57(77-65)44-13-9-6-10-14-44)33-53(42-19-23-50(24-20-42)66(67,68)69)64(52)78-60-25-21-45(62-48(37-71)27-40(36-70)28-58(62)74-3)30-54(60)55-31-46(22-26-61(55)78)63-49(38-72)29-51(73-2)34-59(63)75-4/h5-35H,1H3
• InChIKey: IOPVHDDBEAROCD-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 115.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.05
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 158174471) is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]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-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)c([N+]#[C-])c1.

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

The InChIKey is IOPVHDDBEAROCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H34F3N9/c1-39-15-17-41(18-16-39)52-32-47(65-76-56(43-11-7-5-8-12-43)35-57(77-65)44-13-9-6-10-14-44)33-53(42-19-23-50(24-20-42)66(67,68)69)64(52)78-60-25-21-45(62-48(37-71)27-40(36-70)28-58(62)74-3)30-54(60)55-31-46(22-26-61(55)78)63-49(38-72)29-51(73-2)34-59(63)75-4/h5-35H,1H3.

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

4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1010.05 g/mol, XLogP of 17.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 158174471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).