[3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate

C42H33F3N2O3S — CID 142521162

IUPAC[3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCC/C=C\C=C(/C)c1ccc(-c2ccccc2-c2cc(OS(=O)(=O)C(F)(F)F)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)c2)cn1
InChIInChI=1S/C42H33F3N2O3S/c1-3-4-5-12-29(2)40-23-22-32(28-47-40)37-14-7-9-16-39(37)34-25-33(26-35(27-34)50-51(48,49)42(43,44)45)38-15-8-6-13-36(38)30-18-20-31(21-19-30)41-17-10-11-24-46-41/h4-28H,3H2,1-2H3/b5-4-,29-12+
InChIKeySQMJJLSUDHIKLE-KYMHBGJHSA-N
MW702.80 g/mol
LogP11.41
Rot. Bonds10

About [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate

[3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521162) has the molecular formula C42H33F3N2O3S and a molecular weight of 702.80 g/mol. Its IUPAC name is [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521162
Molecular FormulaC42H33F3N2O3S
Molecular Weight702.80 g/mol
Exact Mass702.22
IUPAC Name[3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCC/C=C\C=C(/C)c1ccc(-c2ccccc2-c2cc(OS(=O)(=O)C(F)(F)F)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)c2)cn1
InChIInChI=1S/C42H33F3N2O3S/c1-3-4-5-12-29(2)40-23-22-32(28-47-40)37-14-7-9-16-39(37)34-25-33(26-35(27-34)50-51(48,49)42(43,44)45)38-15-8-6-13-36(38)30-18-20-31(21-19-30)41-17-10-11-24-46-41/h4-28H,3H2,1-2H3/b5-4-,29-12+
InChIKeySQMJJLSUDHIKLE-KYMHBGJHSA-N
XLogP11.41
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(Diethylamino)pyridin-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 10812245
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
6-(4-(tert-Butyl)phenyl)-5-(4-methoxyphenyl)-4-phenyl-3-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341883
3-(4-(tert-Butyl)phenyl)-4-(4-methoxyphenyl)-5-phenyl-6-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341899
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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (CID 142521162) is [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is CC/C=C\C=C(/C)c1ccc(-c2ccccc2-c2cc(OS(=O)(=O)C(F)(F)F)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)c2)cn1.
What is the InChIKey of [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is SQMJJLSUDHIKLE-KYMHBGJHSA-N. The full InChI is InChI=1S/C42H33F3N2O3S/c1-3-4-5-12-29(2)40-23-22-32(28-47-40)37-14-7-9-16-39(37)34-25-33(26-35(27-34)50-51(48,49)42(43,44)45)38-15-8-6-13-36(38)30-18-20-31(21-19-30)41-17-10-11-24-46-41/h4-28H,3H2,1-2H3/b5-4-,29-12+.
What are the key properties of [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 702.80 g/mol, XLogP of 11.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[6-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-pyridinyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).