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

C51H23F12N7 — CID 163896682

IUPAC3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)n2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C51H23F12N7/c52-48(53,54)29-8-14-39-35(20-29)36-21-30(49(55,56)57)9-15-40(36)69(39)43-18-26(24-64)6-12-33(43)46-66-45(28-4-2-1-3-5-28)67-47(68-46)34-13-7-27(25-65)19-44(34)70-41-16-10-31(50(58,59)60)22-37(41)38-23-32(51(61,62)63)11-17-42(38)70/h1-23H
InChIKeyQGGCKPQZFXVWOP-UHFFFAOYSA-N
MW961.77 g/mol
LogP14.89
Rot. Bonds5

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

3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 163896682) has the molecular formula C51H23F12N7 and a molecular weight of 961.77 g/mol. Its IUPAC name is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID163896682
Molecular FormulaC51H23F12N7
Molecular Weight961.77 g/mol
Exact Mass961.18
IUPAC Name3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)n2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C51H23F12N7/c52-48(53,54)29-8-14-39-35(20-29)36-21-30(49(55,56)57)9-15-40(36)69(39)43-18-26(24-64)6-12-33(43)46-66-45(28-4-2-1-3-5-28)67-47(68-46)34-13-7-27(25-65)19-44(34)70-41-16-10-31(50(58,59)60)22-37(41)38-23-32(51(61,62)63)11-17-42(38)70/h1-23H
InChIKeyQGGCKPQZFXVWOP-UHFFFAOYSA-N
XLogP14.89
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.77
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014643
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 162612587
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 142543910
4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003391
3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512748
3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 159701387
2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729233
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 138486552
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
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 138486656
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 142543888
3-[3-(3-phenylcarbazol-9-yl)-4-[4-phenyl-6-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174171018

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 163896682) is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)n2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is QGGCKPQZFXVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H23F12N7/c52-48(53,54)29-8-14-39-35(20-29)36-21-30(49(55,56)57)9-15-40(36)69(39)43-18-26(24-64)6-12-33(43)46-66-45(28-4-2-1-3-5-28)67-47(68-46)34-13-7-27(25-65)19-44(34)70-41-16-10-31(50(58,59)60)22-37(41)38-23-32(51(61,62)63)11-17-42(38)70/h1-23H.
What are the key properties of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 961.77 g/mol, XLogP of 14.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 163896682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).