bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone

C63H48N2O — CID 90907041

IUPACbis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone
SMILESCCc1c(-c2ccccc2)cccc1-c1cc(C(=O)c2cc(-c3cccc(-c4ccccc4)n3)cc(-c3cccc(-c4ccccc4)c3CC)c2)cc(-c2cccc(-c3ccccc3)n2)c1
InChIInChI=1S/C63H48N2O/c1-3-53-55(43-21-9-5-10-22-43)29-17-31-57(53)47-37-49(61-35-19-33-59(64-61)45-25-13-7-14-26-45)41-51(39-47)63(66)52-40-48(58-32-18-30-56(54(58)4-2)44-23-11-6-12-24-44)38-50(42-52)62-36-20-34-60(65-62)46-27-15-8-16-28-46/h5-42H,3-4H2,1-2H3
InChIKeyDYBUBWDQRRWNBL-UHFFFAOYSA-N
MW849.09 g/mol
LogP16.17
Rot. Bonds12

About bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone

bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone (PubChem CID 90907041) has the molecular formula C63H48N2O and a molecular weight of 849.09 g/mol. Its IUPAC name is bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone
PubChem CID90907041
Molecular FormulaC63H48N2O
Molecular Weight849.09 g/mol
Exact Mass848.38
IUPAC Namebis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone
SMILESCCc1c(-c2ccccc2)cccc1-c1cc(C(=O)c2cc(-c3cccc(-c4ccccc4)n3)cc(-c3cccc(-c4ccccc4)c3CC)c2)cc(-c2cccc(-c3ccccc3)n2)c1
InChIInChI=1S/C63H48N2O/c1-3-53-55(43-21-9-5-10-22-43)29-17-31-57(53)47-37-49(61-35-19-33-59(64-61)45-25-13-7-14-26-45)41-51(39-47)63(66)52-40-48(58-32-18-30-56(54(58)4-2)44-23-11-6-12-24-44)38-50(42-52)62-36-20-34-60(65-62)46-27-15-8-16-28-46/h5-42H,3-4H2,1-2H3
InChIKeyDYBUBWDQRRWNBL-UHFFFAOYSA-N
XLogP16.17
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.09
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone?
The IUPAC name of bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone (CID 90907041) is bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone.
What is the SMILES notation for bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone?
The canonical SMILES for bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone is CCc1c(-c2ccccc2)cccc1-c1cc(C(=O)c2cc(-c3cccc(-c4ccccc4)n3)cc(-c3cccc(-c4ccccc4)c3CC)c2)cc(-c2cccc(-c3ccccc3)n2)c1.
What is the InChIKey of bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone?
The InChIKey is DYBUBWDQRRWNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48N2O/c1-3-53-55(43-21-9-5-10-22-43)29-17-31-57(53)47-37-49(61-35-19-33-59(64-61)45-25-13-7-14-26-45)41-51(39-47)63(66)52-40-48(58-32-18-30-56(54(58)4-2)44-23-11-6-12-24-44)38-50(42-52)62-36-20-34-60(65-62)46-27-15-8-16-28-46/h5-42H,3-4H2,1-2H3.
What are the key properties of bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone?
bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone has a molecular weight of 849.09 g/mol, XLogP of 16.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-ethyl-3-phenylphenyl)-5-(6-phenyl-2-pyridinyl)phenyl]methanone is sourced from PubChem (CID 90907041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).