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

C87H37N17 — CID 155636544

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

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 155636544) has the molecular formula C87H37N17 and a molecular weight of 1320.37 g/mol. Its IUPAC name is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 155636544
• Molecular Formula: C87H37N17
• Molecular Weight: 1320.37 g/mol
• Exact Mass: 1319.34
• IUPAC Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c([N+]#[C-])cc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1
• InChI: InChI=1S/C87H37N17/c1-94-63-35-60(47-91)81(61(36-63)48-92)54-22-27-78-67(38-54)69-40-56(83-62(49-93)37-64(95-2)43-74(83)99-6)24-29-79(69)104(78)80-42-58(87-101-85(52-15-9-7-10-16-52)100-86(102-87)53-17-11-8-12-18-53)21-26-66(80)65-19-13-14-20-75(65)103-76-28-23-55(82-59(46-90)31-50(44-88)32-71(82)96-3)39-68(76)70-41-57(25-30-77(70)103)84-72(97-4)33-51(45-89)34-73(84)98-5/h7-43H
• InChIKey: XCGKEECHDOSEBW-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 217.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.37
LogP ≤ 5	21.94
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-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 155636544) is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c([N+]#[C-])cc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.

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

The InChIKey is XCGKEECHDOSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H37N17/c1-94-63-35-60(47-91)81(61(36-63)48-92)54-22-27-78-67(38-54)69-40-56(83-62(49-93)37-64(95-2)43-74(83)99-6)24-29-79(69)104(78)80-42-58(87-101-85(52-15-9-7-10-16-52)100-86(102-87)53-17-11-8-12-18-53)21-26-66(80)65-19-13-14-20-75(65)103-76-28-23-55(82-59(46-90)31-50(44-88)32-71(82)96-3)39-68(76)70-41-57(25-30-77(70)103)84-72(97-4)33-51(45-89)34-73(84)98-5/h7-43H.

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

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1320.37 g/mol, XLogP of 21.94, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 155636544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).