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

C28H18F3N3O3S — CID 166504739

IUPAC[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C28H18F3N3O3S/c29-28(30,31)38(35,36)37-22-16-17-23(24(18-22)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/h1-18H
InChIKeySSMULYHWWWPLQP-UHFFFAOYSA-N
MW533.53 g/mol
LogP6.77
Rot. Bonds6

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

[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate (PubChem CID 166504739) has the molecular formula C28H18F3N3O3S and a molecular weight of 533.53 g/mol. Its IUPAC name is [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
PubChem CID166504739
Molecular FormulaC28H18F3N3O3S
Molecular Weight533.53 g/mol
Exact Mass533.10
IUPAC Name[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C28H18F3N3O3S/c29-28(30,31)38(35,36)37-22-16-17-23(24(18-22)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/h1-18H
InChIKeySSMULYHWWWPLQP-UHFFFAOYSA-N
XLogP6.77
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
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
(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475551
methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 19027169
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 145233243
[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazol-2-yl] trifluoromethanesulfonate
CID 90310257
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052536
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052556
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate (CID 166504739) is [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate?
The InChIKey is SSMULYHWWWPLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O3S/c29-28(30,31)38(35,36)37-22-16-17-23(24(18-22)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/h1-18H.
What are the key properties of [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate?
[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate has a molecular weight of 533.53 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166504739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).