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

C90H48N14 — CID 162500623

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

4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 162500623) has the molecular formula C90H48N14 and a molecular weight of 1325.47 g/mol. Its IUPAC name is 4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 162500623
• Molecular Formula: C90H48N14
• Molecular Weight: 1325.47 g/mol
• Exact Mass: 1324.42
• IUPAC Name: 4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccccc6c6cc(-c7c(C#N)cc(C#N)cc7[N+]#[C-])ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([N+]#[C-])c1
• InChI: InChI=1S/C90H48N14/c1-94-68-46-67(54-93)84(76(51-68)96-3)65-38-42-80-72(50-65)70-32-17-19-34-78(70)104(80)82-40-36-63(48-74(82)90-101-87(58-25-12-6-13-26-58)98-88(102-90)59-27-14-7-15-28-59)61-30-20-29-60(45-61)62-35-39-81(73(47-62)89-99-85(56-21-8-4-9-22-56)97-86(100-89)57-23-10-5-11-24-57)103-77-33-18-16-31-69(77)71-49-64(37-41-79(71)103)83-66(53-92)43-55(52-91)44-75(83)95-2/h4-51H
• InChIKey: BVYIKQMCBKJLIC-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 171.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.47
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 162500623) is 4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccccc6c6cc(-c7c(C#N)cc(C#N)cc7[N+]#[C-])ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([N+]#[C-])c1.

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

The InChIKey is BVYIKQMCBKJLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H48N14/c1-94-68-46-67(54-93)84(76(51-68)96-3)65-38-42-80-72(50-65)70-32-17-19-34-78(70)104(80)82-40-36-63(48-74(82)90-101-87(58-25-12-6-13-26-58)98-88(102-90)59-27-14-7-15-28-59)61-30-20-29-60(45-61)62-35-39-81(73(47-62)89-99-85(56-21-8-4-9-22-56)97-86(100-89)57-23-10-5-11-24-57)103-77-33-18-16-31-69(77)71-49-64(37-41-79(71)103)83-66(53-92)43-55(52-91)44-75(83)95-2/h4-51H.

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

4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1325.47 g/mol, XLogP of 22.19, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 162500623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).