4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline

C42H31F3N4 — CID 157122679

IUPAC4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline
SMILESCC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C42H31F3N4/c1-41(42(43,44)45,34-26-28-37(29-27-34)49(35-18-10-4-11-19-35)36-20-12-5-13-21-36)33-24-22-32(23-25-33)40-47-38(30-14-6-2-7-15-30)46-39(48-40)31-16-8-3-9-17-31/h2-29H,1H3
InChIKeyZWPIQTOAPRBNSS-UHFFFAOYSA-N
MW648.73 g/mol
LogP11.21
Rot. Bonds8

About 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline

4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline (PubChem CID 157122679) has the molecular formula C42H31F3N4 and a molecular weight of 648.73 g/mol. Its IUPAC name is 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline
PubChem CID157122679
Molecular FormulaC42H31F3N4
Molecular Weight648.73 g/mol
Exact Mass648.25
IUPAC Name4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline
SMILESCC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C42H31F3N4/c1-41(42(43,44)45,34-26-28-37(29-27-34)49(35-18-10-4-11-19-35)36-20-12-5-13-21-36)33-24-22-32(23-25-33)40-47-38(30-14-6-2-7-15-30)46-39(48-40)31-16-8-3-9-17-31/h2-29H,1H3
InChIKeyZWPIQTOAPRBNSS-UHFFFAOYSA-N
XLogP11.21
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-9,9-dimethyl-9,10-dihydroacridine
CID 118528399
10-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-10H-spiro(acridine-9,9'-fluorene)
CID 132099800
4',4''',4'''''-(1,3,5-Triazine-2,4,6-triyl)tris([1,1'-biphenyl]-4-amine)
CID 154703059
4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]anilino]phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]aniline
CID 102416899
N-[4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]anilino]phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-N-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]aniline
CID 139251198
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 71007108
2-(4,6-diphenyl-1,3,5-triazine-2-yl)-N,N-di-p-tolylaniline
CID 132992977
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenylaniline
CID 132993147
10-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]phenoselenazine
CID 153436698
10-[3-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 156062187
14-[4-[4,6-Bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 23527824
N-[4-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 23527911

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline (CID 157122679) is 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline is CC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline?
The InChIKey is ZWPIQTOAPRBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F3N4/c1-41(42(43,44)45,34-26-28-37(29-27-34)49(35-18-10-4-11-19-35)36-20-12-5-13-21-36)33-24-22-32(23-25-33)40-47-38(30-14-6-2-7-15-30)46-39(48-40)31-16-8-3-9-17-31/h2-29H,1H3.
What are the key properties of 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline?
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline has a molecular weight of 648.73 g/mol, XLogP of 11.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 157122679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).