4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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

C108H50N20 — CID 162500744

About 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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 162500744) has the molecular formula C108H50N20 and a molecular weight of 1627.73 g/mol. Its IUPAC name is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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: 162500744
• Molecular Formula: C108H50N20
• Molecular Weight: 1627.73 g/mol
• Exact Mass: 1626.45
• IUPAC Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccc(-c7c(C#N)cc(C#N)cc7[N+]#[C-])cc6c6cc(-c7c([N+]#[C-])cc(C#N)cc7[N+]#[C-])ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
• InChI: InChI=1S/C108H50N20/c1-115-81-47-78(60-112)99(79(48-81)61-113)73-32-38-93-83(52-73)84-54-75(101-80(62-114)49-82(116-2)56-92(101)120-6)34-40-94(84)127(93)97-36-30-71(50-87(97)107-123-103(65-20-11-7-12-21-65)121-104(124-107)66-22-13-8-14-23-66)69-28-19-29-70(46-69)72-31-37-98(88(51-72)108-125-105(67-24-15-9-16-25-67)122-106(126-108)68-26-17-10-18-27-68)128-95-39-33-74(100-77(59-111)42-63(57-109)43-89(100)117-3)53-85(95)86-55-76(35-41-96(86)128)102-90(118-4)44-64(58-110)45-91(102)119-5/h7-56H
• InChIKey: IZNAUOQJBSZNAN-UHFFFAOYSA-N
• XLogP: 26.79
• TPSA: 256.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.73
LogP ≤ 5	26.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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 162500744) is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2ccc(-c3cccc(-c4ccc(-n5c6ccc(-c7c(C#N)cc(C#N)cc7[N+]#[C-])cc6c6cc(-c7c([N+]#[C-])cc(C#N)cc7[N+]#[C-])ccc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.

What is the InChIKey of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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 IZNAUOQJBSZNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H50N20/c1-115-81-47-78(60-112)99(79(48-81)61-113)73-32-38-93-83(52-73)84-54-75(101-80(62-114)49-82(116-2)56-92(101)120-6)34-40-94(84)127(93)97-36-30-71(50-87(97)107-123-103(65-20-11-7-12-21-65)121-104(124-107)66-22-13-8-14-23-66)69-28-19-29-70(46-69)72-31-37-98(88(51-72)108-125-105(67-24-15-9-16-25-67)122-106(126-108)68-26-17-10-18-27-68)128-95-39-33-74(100-77(59-111)42-63(57-109)43-89(100)117-3)53-85(95)86-55-76(35-41-96(86)128)102-90(118-4)44-64(58-110)45-91(102)119-5/h7-56H.

What are the key properties of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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 1627.73 g/mol, XLogP of 26.79, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)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 162500744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).