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

C47H26F2N6 — CID 138565359

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

5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 138565359) has the molecular formula C47H26F2N6 and a molecular weight of 712.76 g/mol. Its IUPAC name is 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138565359
• Molecular Formula: C47H26F2N6
• Molecular Weight: 712.76 g/mol
• Exact Mass: 712.22
• IUPAC Name: 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(F)cccc5F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C47H26F2N6/c48-39-15-9-16-40(49)44(39)34-19-21-42(38(25-34)47-53-45(31-10-3-1-4-11-31)52-46(54-47)32-12-5-2-6-13-32)55-41-17-8-7-14-36(41)37-20-18-33(26-43(37)55)35-23-29(27-50)22-30(24-35)28-51/h1-26H
• InChIKey: YRLHVSGSKUAMLB-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 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 138565359) is 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(F)cccc5F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

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

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

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

5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-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 5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138565359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).