3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C77H47F3N6 — CID 174171020

IUPAC3-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=CC=C5)C6=C(C=C(C=C6)C7=CC=CC(=C7)C#N)C8=NC(=NC(=N8)C9=C(C=C(C=C9)C(F)(F)F)N1C2=C(C=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC=CC=C1)C1=CC=CC=C1
InChIInChI=1S/C77H47F3N6/c78-77(79,80)61-34-35-62(73(47-61)86-70-38-31-58(52-22-10-3-11-23-52)44-65(70)66-45-59(32-39-71(66)86)53-24-12-4-13-25-53)75-82-74(54-26-14-5-15-27-54)83-76(84-75)67-46-60(55-28-16-17-49(41-55)48-81)33-40-72(67)85-68-36-29-56(50-18-6-1-7-19-50)42-63(68)64-43-57(30-37-69(64)85)51-20-8-2-9-21-51/h1-47H
InChIKeyYTXVZVMSYHHGKQ-UHFFFAOYSA-N
MW1113.20 g/mol
LogP19.80
Rot. Bonds10

About 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 174171020) has the molecular formula C77H47F3N6 and a molecular weight of 1113.20 g/mol. Its IUPAC name is 3-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID174171020
Molecular FormulaC77H47F3N6
Molecular Weight1113.20 g/mol
Exact Mass1112.38
IUPAC Name3-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=CC=C5)C6=C(C=C(C=C6)C7=CC=CC(=C7)C#N)C8=NC(=NC(=N8)C9=C(C=C(C=C9)C(F)(F)F)N1C2=C(C=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC=CC=C1)C1=CC=CC=C1
InChIInChI=1S/C77H47F3N6/c78-77(79,80)61-34-35-62(73(47-61)86-70-38-31-58(52-22-10-3-11-23-52)44-65(70)66-45-59(32-39-71(66)86)53-24-12-4-13-25-53)75-82-74(54-26-14-5-15-27-54)83-76(84-75)67-46-60(55-28-16-17-49(41-55)48-81)33-40-72(67)85-68-36-29-56(50-18-6-1-7-19-50)42-63(68)64-43-57(30-37-69(64)85)51-20-8-2-9-21-51/h1-47H
InChIKeyYTXVZVMSYHHGKQ-UHFFFAOYSA-N
XLogP19.80
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms86
Complexity2130

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.20
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile with MolForge

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Related Compounds

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CID 169287117

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 174171020) is 3-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=CC=C5)C6=C(C=C(C=C6)C7=CC=CC(=C7)C#N)C8=NC(=NC(=N8)C9=C(C=C(C=C9)C(F)(F)F)N1C2=C(C=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC=CC=C1)C1=CC=CC=C1.
What is the InChIKey of 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is YTXVZVMSYHHGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47F3N6/c78-77(79,80)61-34-35-62(73(47-61)86-70-38-31-58(52-22-10-3-11-23-52)44-65(70)66-45-59(32-39-71(66)86)53-24-12-4-13-25-53)75-82-74(54-26-14-5-15-27-54)83-76(84-75)67-46-60(55-28-16-17-49(41-55)48-81)33-40-72(67)85-68-36-29-56(50-18-6-1-7-19-50)42-63(68)64-43-57(30-37-69(64)85)51-20-8-2-9-21-51/h1-47H.
What are the key properties of 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1113.20 g/mol, XLogP of 19.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-Diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 174171020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).