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

C47H26F2N6 — CID 138565357

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

4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 138565357) has the molecular formula C47H26F2N6 and a molecular weight of 712.76 g/mol. Its IUPAC name is 4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138565357
• Molecular Formula: C47H26F2N6
• Molecular Weight: 712.76 g/mol
• Exact Mass: 712.22
• IUPAC Name: 4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(F)cccc3F)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
• InChI: InChI=1S/C47H26F2N6/c48-39-15-9-16-40(49)44(39)33-20-23-43(38(26-33)47-53-45(30-10-3-1-4-11-30)52-46(54-47)31-12-5-2-6-13-31)55-41-17-8-7-14-36(41)37-25-32(19-22-42(37)55)35-21-18-29(27-50)24-34(35)28-51/h1-26H
• InChIKey: ZWRSSYLSASJHTO-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 91.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.76
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 138565357) is 4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(F)cccc3F)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.

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

The InChIKey is ZWRSSYLSASJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F2N6/c48-39-15-9-16-40(49)44(39)33-20-23-43(38(26-33)47-53-45(30-10-3-1-4-11-30)52-46(54-47)31-12-5-2-6-13-31)55-41-17-8-7-14-36(41)37-25-32(19-22-42(37)55)35-21-18-29(27-50)24-34(35)28-51/h1-26H.

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

4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 712.76 g/mol, XLogP of 11.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138565357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).