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

C172H76N32 — CID 159205077

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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 159205077) has the molecular formula C172H76N32 and a molecular weight of 2590.72 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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 159205077
• Molecular Formula: C172H76N32
• Molecular Weight: 2590.72 g/mol
• Exact Mass: 2588.69
• 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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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-c2cc([N+]#[C-])ccc2-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.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2ccc([N+]#[C-])cc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccc(-c4cc(C#N)cc([N+]#[C-])c4)cc3c3cc(-c4cc([N+]#[C-])cc([N+]#[C-])c4)ccc32)c1
• InChI: InChI=1S/C88H36N18.C84H40N14/c1-95-63-23-29-80(105-76-26-20-55(83-59(46-91)30-50(44-89)31-72(83)98-4)38-68(76)70-40-57(22-28-77(70)105)85-73(99-5)32-51(45-90)33-74(85)100-6)71(42-63)66-24-18-58(88-103-86(52-14-10-8-11-15-52)102-87(104-88)53-16-12-9-13-17-53)41-81(66)106-78-25-19-54(82-60(47-92)34-64(96-2)35-61(82)48-93)37-67(78)69-39-56(21-27-79(69)106)84-62(49-94)36-65(97-3)43-75(84)101-7;1-89-65-21-27-80(97-76-23-17-56(61-29-50(46-85)28-51(30-61)47-86)39-71(76)72-40-57(18-24-77(72)97)62-31-52(48-87)33-66(35-62)90-2)75(45-65)70-22-16-60(84-95-82(54-12-8-6-9-13-54)94-83(96-84)55-14-10-7-11-15-55)43-81(70)98-78-25-19-58(63-32-53(49-88)34-67(36-63)91-3)41-73(78)74-42-59(20-26-79(74)98)64-37-68(92-4)44-69(38-64)93-5/h8-43H;6-45H
• InChIKey: KPTVZOCHHOBPAL-UHFFFAOYSA-N
• XLogP: 44.13
• TPSA: 387.28 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2590.72
LogP ≤ 5	44.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 159205077) 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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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-c2cc([N+]#[C-])ccc2-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.[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2ccc([N+]#[C-])cc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccc(-c4cc(C#N)cc([N+]#[C-])c4)cc3c3cc(-c4cc([N+]#[C-])cc([N+]#[C-])c4)ccc32)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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is KPTVZOCHHOBPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H36N18.C84H40N14/c1-95-63-23-29-80(105-76-26-20-55(83-59(46-91)30-50(44-89)31-72(83)98-4)38-68(76)70-40-57(22-28-77(70)105)85-73(99-5)32-51(45-90)33-74(85)100-6)71(42-63)66-24-18-58(88-103-86(52-14-10-8-11-15-52)102-87(104-88)53-16-12-9-13-17-53)41-81(66)106-78-25-19-54(82-60(47-92)34-64(96-2)35-61(82)48-93)37-67(78)69-39-56(21-27-79(69)106)84-62(49-94)36-65(97-3)43-75(84)101-7;1-89-65-21-27-80(97-76-23-17-56(61-29-50(46-85)28-51(30-61)47-86)39-71(76)72-40-57(18-24-77(72)97)62-31-52(48-87)33-66(35-62)90-2)75(45-65)70-22-16-60(84-95-82(54-12-8-6-9-13-54)94-83(96-84)55-14-10-7-11-15-55)43-81(70)98-78-25-19-58(63-32-53(49-88)34-67(36-63)91-3)41-73(78)74-42-59(20-26-79(74)98)64-37-68(92-4)44-69(38-64)93-5/h8-43H;6-45H.

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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 2590.72 g/mol, XLogP of 44.13, 20 rotatable bonds, 0 hydrogen bond donors, and 20 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]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;5-[6-(3-cyano-5-isocyanophenyl)-9-[2-[2-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 159205077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).