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

C55H30F6N6 — CID 163507883

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

3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 163507883) has the molecular formula C55H30F6N6 and a molecular weight of 888.88 g/mol. Its IUPAC name is 3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 163507883
• Molecular Formula: C55H30F6N6
• Molecular Weight: 888.88 g/mol
• Exact Mass: 888.24
• IUPAC Name: 3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)c1
• InChI: InChI=1S/C55H30F6N6/c56-54(57,58)41-19-21-43(48(29-41)55(59,60)61)45-30-42(20-22-44(45)53-65-51(35-11-3-1-4-12-35)64-52(66-53)36-13-5-2-6-14-36)67-49-23-17-39(37-15-7-9-33(25-37)31-62)27-46(49)47-28-40(18-24-50(47)67)38-16-8-10-34(26-38)32-63/h1-30H
• InChIKey: DACFCCFSQDDQDC-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 91.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.88
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (CID 163507883) is 3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)c1.

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

The InChIKey is DACFCCFSQDDQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30F6N6/c56-54(57,58)41-19-21-43(48(29-41)55(59,60)61)45-30-42(20-22-44(45)53-65-51(35-11-3-1-4-12-35)64-52(66-53)36-13-5-2-6-14-36)67-49-23-17-39(37-15-7-9-33(25-37)31-62)27-46(49)47-28-40(18-24-50(47)67)38-16-8-10-34(26-38)32-63/h1-30H.

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

3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 888.88 g/mol, XLogP of 14.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 163507883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).