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

C49H26F6N6 — CID 162611751

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

5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 162611751) has the molecular formula C49H26F6N6 and a molecular weight of 812.78 g/mol. Its IUPAC name is 5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 162611751
• Molecular Formula: C49H26F6N6
• Molecular Weight: 812.78 g/mol
• Exact Mass: 812.21
• IUPAC Name: 5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C49H26F6N6/c50-48(51,52)37-22-36(23-38(26-37)49(53,54)55)34-15-17-40(47-59-45(31-9-3-1-4-10-31)58-46(60-47)32-11-5-2-6-12-32)44(25-34)61-42-14-8-7-13-39(42)41-24-33(16-18-43(41)61)35-20-29(27-56)19-30(21-35)28-57/h1-26H
• InChIKey: LSYLFSSKSCIRPT-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 91.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.78
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 162611751) is 5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is LSYLFSSKSCIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26F6N6/c50-48(51,52)37-22-36(23-38(26-37)49(53,54)55)34-15-17-40(47-59-45(31-9-3-1-4-10-31)58-46(60-47)32-11-5-2-6-12-32)44(25-34)61-42-14-8-7-13-39(42)41-24-33(16-18-43(41)61)35-20-29(27-56)19-30(21-35)28-57/h1-26H.

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

5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 812.78 g/mol, XLogP of 13.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 162611751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).