4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

C104H54N16 — CID 166899923

About 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 166899923) has the molecular formula C104H54N16 and a molecular weight of 1527.69 g/mol. Its IUPAC name is 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 166899923
• Molecular Formula: C104H54N16
• Molecular Weight: 1527.69 g/mol
• Exact Mass: 1526.47
• IUPAC Name: 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5ccc(C#N)cc5C#N)cc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2)c(C#N)c1
• InChI: InChI=1S/C104H54N16/c105-55-63-24-34-83(79(44-63)59-109)73-28-38-95-89(49-73)90-50-74(84-35-25-64(56-106)45-80(84)60-110)29-39-96(90)119(95)93-42-32-77(103-115-99(67-14-5-1-6-15-67)113-100(116-103)68-16-7-2-8-17-68)53-87(93)71-22-13-23-72(48-71)88-54-78(104-117-101(69-18-9-3-10-19-69)114-102(118-104)70-20-11-4-12-21-70)33-43-94(88)120-97-40-30-75(85-36-26-65(57-107)46-81(85)61-111)51-91(97)92-52-76(31-41-98(92)120)86-37-27-66(58-108)47-82(86)62-112/h1-54H
• InChIKey: YQDXEYDJAJQIKI-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 277.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.69
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 166899923) is 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5ccc(C#N)cc5C#N)cc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2)c(C#N)c1.

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

The InChIKey is YQDXEYDJAJQIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H54N16/c105-55-63-24-34-83(79(44-63)59-109)73-28-38-95-89(49-73)90-50-74(84-35-25-64(56-106)45-80(84)60-110)29-39-96(90)119(95)93-42-32-77(103-115-99(67-14-5-1-6-15-67)113-100(116-103)68-16-7-2-8-17-68)53-87(93)71-22-13-23-72(48-71)88-54-78(104-117-101(69-18-9-3-10-19-69)114-102(118-104)70-20-11-4-12-21-70)33-43-94(88)120-97-40-30-75(85-36-26-65(57-107)46-81(85)61-111)51-91(97)92-52-76(31-41-98(92)120)86-37-27-66(58-108)47-82(86)62-112/h1-54H.

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

4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1527.69 g/mol, XLogP of 23.23, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166899923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).