[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate

C70H48F3N3O3S — CID 166806134

IUPAC[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1
InChIInChI=1S/C70H48F3N3O3S/c1-45-24-36-65(74-43-45)50-30-26-48(27-31-50)56-16-6-8-18-58(56)53-38-54(59-19-9-7-17-57(59)49-28-32-51(33-29-49)66-37-25-46(2)44-75-66)40-55(39-53)60-20-10-11-21-61(60)63-35-34-52(41-69(63)79-80(77,78)70(71,72)73)68-42-64(47-14-4-3-5-15-47)62-22-12-13-23-67(62)76-68/h3-44H,1-2H3
InChIKeyXTYALDYUFOYURE-UHFFFAOYSA-N
MW1068.23 g/mol
LogP18.54
Rot. Bonds12

About [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate

[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 166806134) has the molecular formula C70H48F3N3O3S and a molecular weight of 1068.23 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID166806134
Molecular FormulaC70H48F3N3O3S
Molecular Weight1068.23 g/mol
Exact Mass1067.34
IUPAC Name[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1
InChIInChI=1S/C70H48F3N3O3S/c1-45-24-36-65(74-43-45)50-30-26-48(27-31-50)56-16-6-8-18-58(56)53-38-54(59-19-9-7-17-57(59)49-28-32-51(33-29-49)66-37-25-46(2)44-75-66)40-55(39-53)60-20-10-11-21-61(60)63-35-34-52(41-69(63)79-80(77,78)70(71,72)73)68-42-64(47-14-4-3-5-15-47)62-22-12-13-23-67(62)76-68/h3-44H,1-2H3
InChIKeyXTYALDYUFOYURE-UHFFFAOYSA-N
XLogP18.54
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.23
LogP ≤ 518.54
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate (CID 166806134) is [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate is Cc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1.
What is the InChIKey of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is XTYALDYUFOYURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48F3N3O3S/c1-45-24-36-65(74-43-45)50-30-26-48(27-31-50)56-16-6-8-18-58(56)53-38-54(59-19-9-7-17-57(59)49-28-32-51(33-29-49)66-37-25-46(2)44-75-66)40-55(39-53)60-20-10-11-21-61(60)63-35-34-52(41-69(63)79-80(77,78)70(71,72)73)68-42-64(47-14-4-3-5-15-47)62-22-12-13-23-67(62)76-68/h3-44H,1-2H3.
What are the key properties of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 1068.23 g/mol, XLogP of 18.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).