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

C84H40F3N13 — CID 138554659

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

5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 138554659) has the molecular formula C84H40F3N13 and a molecular weight of 1288.33 g/mol. Its IUPAC name is 5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138554659
• Molecular Formula: C84H40F3N13
• Molecular Weight: 1288.33 g/mol
• Exact Mass: 1287.35
• IUPAC Name: 5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4cc(C#N)cc(C#N)c4)cc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C84H40F3N13/c85-84(86,87)68-16-22-80(100-77-19-13-61(66-31-53(45-92)25-54(32-66)46-93)37-71(77)72-38-62(14-20-78(72)100)67-33-55(47-94)26-56(34-67)48-95)74(40-68)73-39-63(83-97-81(57-7-3-1-4-8-57)96-82(98-83)58-9-5-2-6-10-58)15-21-79(73)99-75-17-11-59(64-27-49(41-88)23-50(28-64)42-89)35-69(75)70-36-60(12-18-76(70)99)65-29-51(43-90)24-52(30-65)44-91/h1-40H
• InChIKey: MLZBAXQTMAQOGO-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 238.85 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.33
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 138554659) is 5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4cc(C#N)cc(C#N)c4)cc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1.

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

The InChIKey is MLZBAXQTMAQOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H40F3N13/c85-84(86,87)68-16-22-80(100-77-19-13-61(66-31-53(45-92)25-54(32-66)46-93)37-71(77)72-38-62(14-20-78(72)100)67-33-55(47-94)26-56(34-67)48-95)74(40-68)73-39-63(83-97-81(57-7-3-1-4-8-57)96-82(98-83)58-9-5-2-6-10-58)15-21-79(73)99-75-17-11-59(64-27-49(41-88)23-50(28-64)42-89)35-69(75)70-36-60(12-18-76(70)99)65-29-51(43-90)24-52(30-65)44-91/h1-40H.

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

5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1288.33 g/mol, XLogP of 19.39, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138554659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).