[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate

C54H37F3N2O3S — CID 142521195

IUPAC[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(-c3ccccc3-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccccc4)c3)cc2)ncc1-c1ccccc1
InChIInChI=1S/C54H37F3N2O3S/c1-36-29-52(58-34-50(36)38-17-7-3-8-18-38)41-27-25-39(26-28-41)45-21-11-12-22-46(45)42-30-43(32-44(31-42)62-63(60,61)54(55,56)57)47-23-13-14-24-48(47)51-35-59-53(40-19-9-4-10-20-40)33-49(51)37-15-5-2-6-16-37/h2-35H,1H3
InChIKeyKPPWMUQETSUVFG-UHFFFAOYSA-N
MW850.96 g/mol
LogP14.35
Rot. Bonds10

About [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate

[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521195) has the molecular formula C54H37F3N2O3S and a molecular weight of 850.96 g/mol. Its IUPAC name is [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521195
Molecular FormulaC54H37F3N2O3S
Molecular Weight850.96 g/mol
Exact Mass850.25
IUPAC Name[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(-c3ccccc3-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccccc4)c3)cc2)ncc1-c1ccccc1
InChIInChI=1S/C54H37F3N2O3S/c1-36-29-52(58-34-50(36)38-17-7-3-8-18-38)41-27-25-39(26-28-41)45-21-11-12-22-46(45)42-30-43(32-44(31-42)62-63(60,61)54(55,56)57)47-23-13-14-24-48(47)51-35-59-53(40-19-9-4-10-20-40)33-49(51)37-15-5-2-6-16-37/h2-35H,1H3
InChIKeyKPPWMUQETSUVFG-UHFFFAOYSA-N
XLogP14.35
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.96
LogP ≤ 514.35
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate (CID 142521195) is [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate is Cc1cc(-c2ccc(-c3ccccc3-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccccc4)c3)cc2)ncc1-c1ccccc1.
What is the InChIKey of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KPPWMUQETSUVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37F3N2O3S/c1-36-29-52(58-34-50(36)38-17-7-3-8-18-38)41-27-25-39(26-28-41)45-21-11-12-22-46(45)42-30-43(32-44(31-42)62-63(60,61)54(55,56)57)47-23-13-14-24-48(47)51-35-59-53(40-19-9-4-10-20-40)33-49(51)37-15-5-2-6-16-37/h2-35H,1H3.
What are the key properties of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 850.96 g/mol, XLogP of 14.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-(4-methyl-5-phenyl-2-pyridinyl)phenyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).