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

C47H33F3N2O3S — CID 142521089

IUPAC[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2C2=CCCC=C2)c1)C(F)(F)F
InChIInChI=1S/C47H33F3N2O3S/c48-47(49,50)56(53,54)55-38-28-36(40-18-8-7-17-39(40)33-22-24-35(25-23-33)45-21-11-12-26-51-45)27-37(29-38)41-19-9-10-20-42(41)44-31-52-46(34-15-5-2-6-16-34)30-43(44)32-13-3-1-4-14-32/h2-3,5-31H,1,4H2
InChIKeyGXDOZPDKNRBYKG-UHFFFAOYSA-N
MW762.85 g/mol
LogP12.44
Rot. Bonds9

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

[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521089) has the molecular formula C47H33F3N2O3S and a molecular weight of 762.85 g/mol. Its IUPAC name is [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521089
Molecular FormulaC47H33F3N2O3S
Molecular Weight762.85 g/mol
Exact Mass762.22
IUPAC Name[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2C2=CCCC=C2)c1)C(F)(F)F
InChIInChI=1S/C47H33F3N2O3S/c48-47(49,50)56(53,54)55-38-28-36(40-18-8-7-17-39(40)33-22-24-35(25-23-33)45-21-11-12-26-51-45)27-37(29-38)41-19-9-10-20-42(41)44-31-52-46(34-15-5-2-6-16-34)30-43(44)32-13-3-1-4-14-32/h2-3,5-31H,1,4H2
InChIKeyGXDOZPDKNRBYKG-UHFFFAOYSA-N
XLogP12.44
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.85
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

5,20-bis[(E)-2-(2-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457286
5,20-bis[(E)-2-(4-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457387
[3,5-Ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 11258937
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
(3,5-Ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate
CID 135076486
[Ag(2,5-Mes2py)2]OTf
CID 139135968
[Cu(2,5-Mes2py)2]OTf
CID 139135969
(6-Phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139181036
[1-(3-Methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166438226
[3,5-Ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11124706
[3,4,5-Trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 12026822

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (CID 142521089) is [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2C2=CCCC=C2)c1)C(F)(F)F.
What is the InChIKey of [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is GXDOZPDKNRBYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33F3N2O3S/c48-47(49,50)56(53,54)55-38-28-36(40-18-8-7-17-39(40)33-22-24-35(25-23-33)45-21-11-12-26-51-45)27-37(29-38)41-19-9-10-20-42(41)44-31-52-46(34-15-5-2-6-16-34)30-43(44)32-13-3-1-4-14-32/h2-3,5-31H,1,4H2.
What are the key properties of [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 762.85 g/mol, XLogP of 12.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).