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

C49H34F3N9 — CID 134295696

IUPAC3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H34F3N9/c1-26-18-34(22-35(19-26)49(50,51)52)46-44(60-40-12-8-6-10-36(40)38-23-32(14-16-42(38)60)47-56-27(2)54-28(3)57-47)20-31(25-53)21-45(46)61-41-13-9-7-11-37(41)39-24-33(15-17-43(39)61)48-58-29(4)55-30(5)59-48/h6-24H,1-5H3
InChIKeyKHVPDZFHJXJFRO-UHFFFAOYSA-N
MW805.87 g/mol
LogP11.68
Rot. Bonds5

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

3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295696) has the molecular formula C49H34F3N9 and a molecular weight of 805.87 g/mol. Its IUPAC name is 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295696
Molecular FormulaC49H34F3N9
Molecular Weight805.87 g/mol
Exact Mass805.29
IUPAC Name3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H34F3N9/c1-26-18-34(22-35(19-26)49(50,51)52)46-44(60-40-12-8-6-10-36(40)38-23-32(14-16-42(38)60)47-56-27(2)54-28(3)57-47)20-31(25-53)21-45(46)61-41-13-9-7-11-37(41)39-24-33(15-17-43(39)61)48-58-29(4)55-30(5)59-48/h6-24H,1-5H3
InChIKeyKHVPDZFHJXJFRO-UHFFFAOYSA-N
XLogP11.68
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
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[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146394115
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134300604
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 161042465
9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole;9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-dimethylphenyl)carbazole;9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 159749477

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 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) is 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KHVPDZFHJXJFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F3N9/c1-26-18-34(22-35(19-26)49(50,51)52)46-44(60-40-12-8-6-10-36(40)38-23-32(14-16-42(38)60)47-56-27(2)54-28(3)57-47)20-31(25-53)21-45(46)61-41-13-9-7-11-37(41)39-24-33(15-17-43(39)61)48-58-29(4)55-30(5)59-48/h6-24H,1-5H3.
What are the key properties of 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 805.87 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).