[5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate

C60H42F3N5O3S — CID 166806199

IUPAC[5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cccc(-c3ccccc3)c2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(N3C=CCN3)cc2)cc(-c2ccccc2-c2ccc(-n3cccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C60H42F3N5O3S/c61-60(62,63)72(69,70)71-59-39-58(45-16-10-15-44(35-45)41-13-2-1-3-14-41)64-40-57(59)56-22-9-8-21-55(56)48-37-46(53-19-6-4-17-51(53)42-23-27-49(28-24-42)67-33-11-31-65-67)36-47(38-48)54-20-7-5-18-52(54)43-25-29-50(30-26-43)68-34-12-32-66-68/h1-31,33-40,66H,32H2
InChIKeyWKUSMSNFQHTFRX-UHFFFAOYSA-N
MW970.09 g/mol
LogP14.67
Rot. Bonds12

About [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate

[5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 166806199) has the molecular formula C60H42F3N5O3S and a molecular weight of 970.09 g/mol. Its IUPAC name is [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
PubChem CID166806199
Molecular FormulaC60H42F3N5O3S
Molecular Weight970.09 g/mol
Exact Mass969.30
IUPAC Name[5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cccc(-c3ccccc3)c2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(N3C=CCN3)cc2)cc(-c2ccccc2-c2ccc(-n3cccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C60H42F3N5O3S/c61-60(62,63)72(69,70)71-59-39-58(45-16-10-15-44(35-45)41-13-2-1-3-14-41)64-40-57(59)56-22-9-8-21-55(56)48-37-46(53-19-6-4-17-51(53)42-23-27-49(28-24-42)67-33-11-31-65-67)36-47(38-48)54-20-7-5-18-52(54)43-25-29-50(30-26-43)68-34-12-32-66-68/h1-31,33-40,66H,32H2
InChIKeyWKUSMSNFQHTFRX-UHFFFAOYSA-N
XLogP14.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.09
LogP ≤ 514.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate (CID 166806199) is [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2cccc(-c3ccccc3)c2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(N3C=CCN3)cc2)cc(-c2ccccc2-c2ccc(-n3cccn3)cc2)c1)C(F)(F)F.
What is the InChIKey of [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is WKUSMSNFQHTFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42F3N5O3S/c61-60(62,63)72(69,70)71-59-39-58(45-16-10-15-44(35-45)41-13-2-1-3-14-41)64-40-57(59)56-22-9-8-21-55(56)48-37-46(53-19-6-4-17-51(53)42-23-27-49(28-24-42)67-33-11-31-65-67)36-47(38-48)54-20-7-5-18-52(54)43-25-29-50(30-26-43)68-34-12-32-66-68/h1-31,33-40,66H,32H2.
What are the key properties of [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
[5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 970.09 g/mol, XLogP of 14.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-[2-[4-(1,5-dihydropyrazol-2-yl)phenyl]phenyl]-5-[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).