5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate

C55H37F3N6O4S — CID 167591482

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccccc1)C(F)(F)F.Oc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C28H18F3N3O3S.C27H19N3O/c29-28(30,31)38(35,36)37-24-18-22(16-17-23(24)19-10-4-1-5-11-19)27-33-25(20-12-6-2-7-13-20)32-26(34-27)21-14-8-3-9-15-21;31-24-18-22(16-17-23(24)19-10-4-1-5-11-19)27-29-25(20-12-6-2-7-13-20)28-26(30-27)21-14-8-3-9-15-21/h1-18H;1-18,31H
InChIKeyIMNPNUAXGKWSMY-UHFFFAOYSA-N
MW935.00 g/mol
LogP13.01
Rot. Bonds10

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate (PubChem CID 167591482) has the molecular formula C55H37F3N6O4S and a molecular weight of 935.00 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
PubChem CID167591482
Molecular FormulaC55H37F3N6O4S
Molecular Weight935.00 g/mol
Exact Mass934.25
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccccc1)C(F)(F)F.Oc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C28H18F3N3O3S.C27H19N3O/c29-28(30,31)38(35,36)37-24-18-22(16-17-23(24)19-10-4-1-5-11-19)27-33-25(20-12-6-2-7-13-20)32-26(34-27)21-14-8-3-9-15-21;31-24-18-22(16-17-23(24)19-10-4-1-5-11-19)27-29-25(20-12-6-2-7-13-20)28-26(30-27)21-14-8-3-9-15-21/h1-18H;1-18,31H
InChIKeyIMNPNUAXGKWSMY-UHFFFAOYSA-N
XLogP13.01
TPSA140.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.00
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
CID 166504739
2,4-diphenyl-6-[4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167540093
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl] trifluoromethanesulfonate
CID 176633239
(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475553
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 145233243
(5-hydroxy-2-phenylphenyl) hydrogen sulfate
CID 56634877
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402381
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate (CID 167591482) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccccc1)C(F)(F)F.Oc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1ccccc1.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate?
The InChIKey is IMNPNUAXGKWSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O3S.C27H19N3O/c29-28(30,31)38(35,36)37-24-18-22(16-17-23(24)19-10-4-1-5-11-19)27-33-25(20-12-6-2-7-13-20)32-26(34-27)21-14-8-3-9-15-21;31-24-18-22(16-17-23(24)19-10-4-1-5-11-19)27-29-25(20-12-6-2-7-13-20)28-26(30-27)21-14-8-3-9-15-21/h1-18H;1-18,31H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate has a molecular weight of 935.00 g/mol, XLogP of 13.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 167591482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).