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

C50H24F12N6 — CID 138729233

IUPAC2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C50H24F12N6/c51-47(52,53)29-11-15-38-33(20-29)34-21-30(48(54,55)56)12-16-39(34)67(38)42-24-37(46-65-44(26-7-3-1-4-8-26)64-45(66-46)27-9-5-2-6-10-27)43(19-28(42)25-63)68-40-17-13-31(49(57,58)59)22-35(40)36-23-32(50(60,61)62)14-18-41(36)68/h1-24H
InChIKeyYLIIFTAKBDSPHJ-UHFFFAOYSA-N
MW936.76 g/mol
LogP15.01
Rot. Bonds5

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

2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 138729233) has the molecular formula C50H24F12N6 and a molecular weight of 936.76 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID138729233
Molecular FormulaC50H24F12N6
Molecular Weight936.76 g/mol
Exact Mass936.19
IUPAC Name2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C50H24F12N6/c51-47(52,53)29-11-15-38-33(20-29)34-21-30(48(54,55)56)12-16-39(34)67(38)42-24-37(46-65-44(26-7-3-1-4-8-26)64-45(66-46)27-9-5-2-6-10-27)43(19-28(42)25-63)68-40-17-13-31(49(57,58)59)22-35(40)36-23-32(50(60,61)62)14-18-41(36)68/h1-24H
InChIKeyYLIIFTAKBDSPHJ-UHFFFAOYSA-N
XLogP15.01
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.76
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134320998
9-[2-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 138712829
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-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321066
2-[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 174170989
9-[2-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 138554301
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
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147088605
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-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 142543888
2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 138486444

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 138729233) is 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is YLIIFTAKBDSPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24F12N6/c51-47(52,53)29-11-15-38-33(20-29)34-21-30(48(54,55)56)12-16-39(34)67(38)42-24-37(46-65-44(26-7-3-1-4-8-26)64-45(66-46)27-9-5-2-6-10-27)43(19-28(42)25-63)68-40-17-13-31(49(57,58)59)22-35(40)36-23-32(50(60,61)62)14-18-41(36)68/h1-24H.
What are the key properties of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 936.76 g/mol, XLogP of 15.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 138729233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).