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

C57H38N4O — CID 58299074

IUPACbis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone
SMILESO=C(c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1)c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1
InChIInChI=1S/C57H38N4O/c62-57(51-35-47(39-13-9-17-43(29-39)53-21-1-5-25-58-53)33-48(36-51)40-14-10-18-44(30-40)54-22-2-6-26-59-54)52-37-49(41-15-11-19-45(31-41)55-23-3-7-27-60-55)34-50(38-52)42-16-12-20-46(32-42)56-24-4-8-28-61-56/h1-38H
InChIKeyAQIFZZRALHXZIY-UHFFFAOYSA-N
MW794.96 g/mol
LogP13.83
Rot. Bonds10

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

bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone (PubChem CID 58299074) has the molecular formula C57H38N4O and a molecular weight of 794.96 g/mol. Its IUPAC name is bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone
PubChem CID58299074
Molecular FormulaC57H38N4O
Molecular Weight794.96 g/mol
Exact Mass794.30
IUPAC Namebis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone
SMILESO=C(c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1)c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1
InChIInChI=1S/C57H38N4O/c62-57(51-35-47(39-13-9-17-43(29-39)53-21-1-5-25-58-53)33-48(36-51)40-14-10-18-44(30-40)54-22-2-6-26-59-54)52-37-49(41-15-11-19-45(31-41)55-23-3-7-27-60-55)34-50(38-52)42-16-12-20-46(32-42)56-24-4-8-28-61-56/h1-38H
InChIKeyAQIFZZRALHXZIY-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(3-pyridin-2-ylphenyl)phenyl]methanone?
The IUPAC name of bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone (CID 58299074) is bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone.
What is the SMILES notation for bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone?
The canonical SMILES for bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone is O=C(c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1)c1cc(-c2cccc(-c3ccccn3)c2)cc(-c2cccc(-c3ccccn3)c2)c1.
What is the InChIKey of bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone?
The InChIKey is AQIFZZRALHXZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4O/c62-57(51-35-47(39-13-9-17-43(29-39)53-21-1-5-25-58-53)33-48(36-51)40-14-10-18-44(30-40)54-22-2-6-26-59-54)52-37-49(41-15-11-19-45(31-41)55-23-3-7-27-60-55)34-50(38-52)42-16-12-20-46(32-42)56-24-4-8-28-61-56/h1-38H.
What are the key properties of bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone?
bis[3,5-bis(3-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(3-pyridin-2-ylphenyl)phenyl]methanone is sourced from PubChem (CID 58299074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).