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

C51H35F3N2O3S — CID 142521167

IUPAC[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2C2=CCCC=C2)c1)C(F)(F)F
InChIInChI=1S/C51H35F3N2O3S/c52-51(53,54)60(57,58)59-41-30-39(43-19-9-8-18-42(43)35-23-25-38(26-24-35)49-28-27-37-17-7-12-22-48(37)56-49)29-40(31-41)44-20-10-11-21-45(44)47-33-55-50(36-15-5-2-6-16-36)32-46(47)34-13-3-1-4-14-34/h2-3,5-33H,1,4H2
InChIKeySRPYKOJEFXAQQI-UHFFFAOYSA-N
MW812.91 g/mol
LogP13.59
Rot. Bonds9

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

[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521167) has the molecular formula C51H35F3N2O3S and a molecular weight of 812.91 g/mol. Its IUPAC name is [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-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-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521167
Molecular FormulaC51H35F3N2O3S
Molecular Weight812.91 g/mol
Exact Mass812.23
IUPAC Name[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2C2=CCCC=C2)c1)C(F)(F)F
InChIInChI=1S/C51H35F3N2O3S/c52-51(53,54)60(57,58)59-41-30-39(43-19-9-8-18-42(43)35-23-25-38(26-24-35)49-28-27-37-17-7-12-22-48(37)56-49)29-40(31-41)44-20-10-11-21-45(44)47-33-55-50(36-15-5-2-6-16-36)32-46(47)34-13-3-1-4-14-34/h2-3,5-33H,1,4H2
InChIKeySRPYKOJEFXAQQI-UHFFFAOYSA-N
XLogP13.59
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.91
LogP ≤ 513.59
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-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
(5-Phenylquinolin-8-yl) trifluoromethanesulfonate
CID 134956175
(1-Phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 164672075
[1-(3-Methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166438226
14-Azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate
CID 166446550
Bis(10-hydroxybenzo[H]quinolinato)beryllium
CID 15333273
(3,5-Ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate
CID 12026824
[5-[6-(Trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
CID 15444664
2-[(Trifluoromethanesulfonyl)oxy]-7,8,9,10-tetrahydrophenanthridine
CID 15678069
(2-Benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate
CID 18182298
(3-Isoquinolin-5-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate
CID 20816525

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-quinolin-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-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (CID 142521167) is [3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-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-quinolin-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-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)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-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is SRPYKOJEFXAQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35F3N2O3S/c52-51(53,54)60(57,58)59-41-30-39(43-19-9-8-18-42(43)35-23-25-38(26-24-35)49-28-27-37-17-7-12-22-48(37)56-49)29-40(31-41)44-20-10-11-21-45(44)47-33-55-50(36-15-5-2-6-16-36)32-46(47)34-13-3-1-4-14-34/h2-3,5-33H,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-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 812.91 g/mol, XLogP of 13.59, 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-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).