4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile

C54H31F3N6 — CID 138486487

IUPAC4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4ccc(-c5ccccc5C(F)(F)F)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)cc1
InChIInChI=1S/C54H31F3N6/c55-54(56,57)48-14-8-7-13-44(48)43-28-25-42(31-47(43)53-61-51(38-9-3-1-4-10-38)60-52(62-53)39-11-5-2-6-12-39)63-49-29-40(36-19-15-34(32-58)16-20-36)23-26-45(49)46-27-24-41(30-50(46)63)37-21-17-35(33-59)18-22-37/h1-31H
InChIKeyKKKYZOYAOLDOBW-UHFFFAOYSA-N
MW820.88 g/mol
LogP13.73
Rot. Bonds7

About 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile

4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (PubChem CID 138486487) has the molecular formula C54H31F3N6 and a molecular weight of 820.88 g/mol. Its IUPAC name is 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
PubChem CID138486487
Molecular FormulaC54H31F3N6
Molecular Weight820.88 g/mol
Exact Mass820.26
IUPAC Name4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4ccc(-c5ccccc5C(F)(F)F)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)cc1
InChIInChI=1S/C54H31F3N6/c55-54(56,57)48-14-8-7-13-44(48)43-28-25-42(31-47(43)53-61-51(38-9-3-1-4-10-38)60-52(62-53)39-11-5-2-6-12-39)63-49-29-40(36-19-15-34(32-58)16-20-36)23-26-45(49)46-27-24-41(30-50(46)63)37-21-17-35(33-59)18-22-37/h1-31H
InChIKeyKKKYZOYAOLDOBW-UHFFFAOYSA-N
XLogP13.73
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.88
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 138486696
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2,7-diphenylcarbazole
CID 138486679
4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 156509870
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]-2,7-diphenylcarbazole
CID 156509734
4-[9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 162611723
3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 138486658
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(2,4,6-trimethylphenyl)carbazole
CID 138486861
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2,7-diphenylcarbazole
CID 142543846
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
CID 138549590
4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 147403621
4-[7-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
CID 142555961
3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 156509847

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?
The IUPAC name of 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (CID 138486487) is 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?
The canonical SMILES for 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4ccc(-c5ccccc5C(F)(F)F)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)cc1.
What is the InChIKey of 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?
The InChIKey is KKKYZOYAOLDOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31F3N6/c55-54(56,57)48-14-8-7-13-44(48)43-28-25-42(31-47(43)53-61-51(38-9-3-1-4-10-38)60-52(62-53)39-11-5-2-6-12-39)63-49-29-40(36-19-15-34(32-58)16-20-36)23-26-45(49)46-27-24-41(30-50(46)63)37-21-17-35(33-59)18-22-37/h1-31H.
What are the key properties of 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?
4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 820.88 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 138486487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).