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

C49H31F3N10 — CID 142414332

IUPAC4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4-c4ccc(C#N)cc4C(F)(F)F)c3c2)n1
InChIInChI=1S/C49H31F3N10/c1-26-55-27(2)58-47(57-26)32-14-17-36-34-9-5-7-11-40(34)61(42(36)22-32)44-20-31(25-54)21-45(46(44)38-16-13-30(24-53)19-39(38)49(50,51)52)62-41-12-8-6-10-35(41)37-18-15-33(23-43(37)62)48-59-28(3)56-29(4)60-48/h5-23H,1-4H3
InChIKeyHHMLRBVXFAZZOY-UHFFFAOYSA-N
MW816.85 g/mol
LogP11.25
Rot. Bonds5

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

4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 142414332) has the molecular formula C49H31F3N10 and a molecular weight of 816.85 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID142414332
Molecular FormulaC49H31F3N10
Molecular Weight816.85 g/mol
Exact Mass816.27
IUPAC Name4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4-c4ccc(C#N)cc4C(F)(F)F)c3c2)n1
InChIInChI=1S/C49H31F3N10/c1-26-55-27(2)58-47(57-26)32-14-17-36-34-9-5-7-11-40(34)61(42(36)22-32)44-20-31(25-54)21-45(46(44)38-16-13-30(24-53)19-39(38)49(50,51)52)62-41-12-8-6-10-35(41)37-18-15-33(23-43(37)62)48-59-28(3)56-29(4)60-48/h5-23H,1-4H3
InChIKeyHHMLRBVXFAZZOY-UHFFFAOYSA-N
XLogP11.25
TPSA134.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.85
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377610
3,5-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414331
4-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134321342
3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381509
3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386429
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729643
3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138499169
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-[4-cyano-2-(trifluoromethyl)phenyl]phenyl]-2,7-bis(3-cyanophenyl)carbazol-4-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 171929847
3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476151
3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134293116

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 142414332) is 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is Cc1nc(C)nc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4-c4ccc(C#N)cc4C(F)(F)F)c3c2)n1.
What is the InChIKey of 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is HHMLRBVXFAZZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F3N10/c1-26-55-27(2)58-47(57-26)32-14-17-36-34-9-5-7-11-40(34)61(42(36)22-32)44-20-31(25-54)21-45(46(44)38-16-13-30(24-53)19-39(38)49(50,51)52)62-41-12-8-6-10-35(41)37-18-15-33(23-43(37)62)48-59-28(3)56-29(4)60-48/h5-23H,1-4H3.
What are the key properties of 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 816.85 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 142414332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).