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

C45H31F3N6 — CID 158369392

IUPAC2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C45H31F3N6/c1-44(45(46,47)48,36-26-22-34(23-27-36)42-51-38(30-14-6-2-7-15-30)49-39(52-42)31-16-8-3-9-17-31)37-28-24-35(25-29-37)43-53-40(32-18-10-4-11-19-32)50-41(54-43)33-20-12-5-13-21-33/h2-29H,1H3
InChIKeyKPHWDSLMEVIBBC-UHFFFAOYSA-N
MW712.78 g/mol
LogP10.93
Rot. Bonds8

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

2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 158369392) has the molecular formula C45H31F3N6 and a molecular weight of 712.78 g/mol. Its IUPAC name is 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID158369392
Molecular FormulaC45H31F3N6
Molecular Weight712.78 g/mol
Exact Mass712.26
IUPAC Name2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C45H31F3N6/c1-44(45(46,47)48,36-26-22-34(23-27-36)42-51-38(30-14-6-2-7-15-30)49-39(52-42)31-16-8-3-9-17-31)37-28-24-35(25-29-37)43-53-40(32-18-10-4-11-19-32)50-41(54-43)33-20-12-5-13-21-33/h2-29H,1H3
InChIKeyKPHWDSLMEVIBBC-UHFFFAOYSA-N
XLogP10.93
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 158369392) is 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KPHWDSLMEVIBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31F3N6/c1-44(45(46,47)48,36-26-22-34(23-27-36)42-51-38(30-14-6-2-7-15-30)49-39(52-42)31-16-8-3-9-17-31)37-28-24-35(25-29-37)43-53-40(32-18-10-4-11-19-32)50-41(54-43)33-20-12-5-13-21-33/h2-29H,1H3.
What are the key properties of 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 712.78 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 158369392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).