[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate

C28H20F3N3O3S — CID 145233243

IUPAC[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccc(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)cc2)c1)C(F)(F)F
InChIInChI=1S/C28H20F3N3O3S/c29-28(30,31)38(35,36)37-24-13-7-12-23(18-24)19-14-16-22(17-15-19)27-33-25(20-8-3-1-4-9-20)32-26(34-27)21-10-5-2-6-11-21/h1,3-5,7-18H,2,6H2
InChIKeyMCRRZPNXDURRAR-UHFFFAOYSA-N
MW535.55 g/mol
LogP6.83
Rot. Bonds6

About [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate

[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 145233243) has the molecular formula C28H20F3N3O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID145233243
Molecular FormulaC28H20F3N3O3S
Molecular Weight535.55 g/mol
Exact Mass535.12
IUPAC Name[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccc(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)cc2)c1)C(F)(F)F
InChIInChI=1S/C28H20F3N3O3S/c29-28(30,31)38(35,36)37-24-13-7-12-23(18-24)19-14-16-22(17-15-19)27-33-25(20-8-3-1-4-9-20)32-26(34-27)21-10-5-2-6-11-21/h1,3-5,7-18H,2,6H2
InChIKeyMCRRZPNXDURRAR-UHFFFAOYSA-N
XLogP6.83
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.83
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

2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine
CID 146384916
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-2-ylphenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 174349088
2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine
CID 89110285
(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
CID 144602933
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
CID 166504739
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-[4-(5,6-dihydronaphthalen-2-yl)phenyl]propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384941
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199069
2-[3-(3-cyclohexa-1,5-dien-1-yl-2,4,5-triphenylphenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168932734
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
CID 146384972

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate (CID 145233243) is [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(-c2ccc(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)cc2)c1)C(F)(F)F.
What is the InChIKey of [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MCRRZPNXDURRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O3S/c29-28(30,31)38(35,36)37-24-13-7-12-23(18-24)19-14-16-22(17-15-19)27-33-25(20-8-3-1-4-9-20)32-26(34-27)21-10-5-2-6-11-21/h1,3-5,7-18H,2,6H2.
What are the key properties of [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate?
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 535.55 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 145233243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).