bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone

C57H38N4O — CID 58299172

IUPACbis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone
SMILESO=C(c1cc(-c2ccccc2-c2ccccn2)cc(-c2ccccc2-c2ccccn2)c1)c1cc(-c2ccccc2-c2ccccn2)cc(-c2ccccc2-c2ccccn2)c1
InChIInChI=1S/C57H38N4O/c62-57(43-35-39(45-17-1-5-21-49(45)53-25-9-13-29-58-53)33-40(36-43)46-18-2-6-22-50(46)54-26-10-14-30-59-54)44-37-41(47-19-3-7-23-51(47)55-27-11-15-31-60-55)34-42(38-44)48-20-4-8-24-52(48)56-28-12-16-32-61-56/h1-38H
InChIKeyHWPGLQFOTSUYLB-UHFFFAOYSA-N
MW794.96 g/mol
LogP13.83
Rot. Bonds10

About bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone

bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone (PubChem CID 58299172) has the molecular formula C57H38N4O and a molecular weight of 794.96 g/mol. Its IUPAC name is bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone
PubChem CID58299172
Molecular FormulaC57H38N4O
Molecular Weight794.96 g/mol
Exact Mass794.30
IUPAC Namebis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone
SMILESO=C(c1cc(-c2ccccc2-c2ccccn2)cc(-c2ccccc2-c2ccccn2)c1)c1cc(-c2ccccc2-c2ccccn2)cc(-c2ccccc2-c2ccccn2)c1
InChIInChI=1S/C57H38N4O/c62-57(43-35-39(45-17-1-5-21-49(45)53-25-9-13-29-58-53)33-40(36-43)46-18-2-6-22-50(46)54-26-10-14-30-59-54)44-37-41(47-19-3-7-23-51(47)55-27-11-15-31-60-55)34-42(38-44)48-20-4-8-24-52(48)56-28-12-16-32-61-56/h1-38H
InChIKeyHWPGLQFOTSUYLB-UHFFFAOYSA-N
XLogP13.83
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.96
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone?
The IUPAC name of bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone (CID 58299172) is bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone.
What is the SMILES notation for bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone?
The canonical SMILES for bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone is O=C(c1cc(-c2ccccc2-c2ccccn2)cc(-c2ccccc2-c2ccccn2)c1)c1cc(-c2ccccc2-c2ccccn2)cc(-c2ccccc2-c2ccccn2)c1.
What is the InChIKey of bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone?
The InChIKey is HWPGLQFOTSUYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4O/c62-57(43-35-39(45-17-1-5-21-49(45)53-25-9-13-29-58-53)33-40(36-43)46-18-2-6-22-50(46)54-26-10-14-30-59-54)44-37-41(47-19-3-7-23-51(47)55-27-11-15-31-60-55)34-42(38-44)48-20-4-8-24-52(48)56-28-12-16-32-61-56/h1-38H.
What are the key properties of bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone?
bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone has a molecular weight of 794.96 g/mol, XLogP of 13.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(2-pyridin-2-ylphenyl)phenyl]methanone is sourced from PubChem (CID 58299172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).