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

C48H32F3N9 — CID 155377610

IUPAC3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)c(C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6nc(C)nc(C)n6)cc54)c3c2)n1
InChIInChI=1S/C48H32F3N9/c1-26-53-27(2)56-46(55-26)32-16-18-36-34-12-5-7-14-40(34)59(42(36)21-32)44-23-38(31-11-9-10-30(20-31)25-52)39(48(49,50)51)24-45(44)60-41-15-8-6-13-35(41)37-19-17-33(22-43(37)60)47-57-28(3)54-29(4)58-47/h5-24H,1-4H3
InChIKeyUBFNKJMEOKLZIT-UHFFFAOYSA-N
MW791.84 g/mol
LogP11.38
Rot. Bonds5

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

3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155377610) has the molecular formula C48H32F3N9 and a molecular weight of 791.84 g/mol. Its IUPAC name is 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155377610
Molecular FormulaC48H32F3N9
Molecular Weight791.84 g/mol
Exact Mass791.27
IUPAC Name3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)c(C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6nc(C)nc(C)n6)cc54)c3c2)n1
InChIInChI=1S/C48H32F3N9/c1-26-53-27(2)56-46(55-26)32-16-18-36-34-12-5-7-14-40(34)59(42(36)21-32)44-23-38(31-11-9-10-30(20-31)25-52)39(48(49,50)51)24-45(44)60-41-15-8-6-13-35(41)37-19-17-33(22-43(37)60)47-57-28(3)54-29(4)58-47/h5-24H,1-4H3
InChIKeyUBFNKJMEOKLZIT-UHFFFAOYSA-N
XLogP11.38
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.84
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465982
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
3-[4,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 146237978
3-[4-[2-[9-[4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-5-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 146892582
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377888
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
3-[4,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465766
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871
3-[4,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 146984250
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-[2,4-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-methylphenyl]benzonitrile
CID 161450405

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile (CID 155377610) is 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)c(C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6nc(C)nc(C)n6)cc54)c3c2)n1.
What is the InChIKey of 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UBFNKJMEOKLZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F3N9/c1-26-53-27(2)56-46(55-26)32-16-18-36-34-12-5-7-14-40(34)59(42(36)21-32)44-23-38(31-11-9-10-30(20-31)25-52)39(48(49,50)51)24-45(44)60-41-15-8-6-13-35(41)37-19-17-33(22-43(37)60)47-57-28(3)54-29(4)58-47/h5-24H,1-4H3.
What are the key properties of 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 791.84 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155377610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).