1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione

C74H42O8 — CID 87632403

IUPAC1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Oc2ccccc2C(=O)C(=O)c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2ccccc2C(=O)C(=O)c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C74H42O8/c75-69(59-37-41-63(42-38-59)81-67-27-15-13-25-65(67)73(79)71(77)61-47-55(33-29-51-17-5-1-6-18-51)45-56(48-61)34-30-52-19-7-2-8-20-52)70(76)60-39-43-64(44-40-60)82-68-28-16-14-26-66(68)74(80)72(78)62-49-57(35-31-53-21-9-3-10-22-53)46-58(50-62)36-32-54-23-11-4-12-24-54/h1-28,37-50H
InChIKeyJPELTGHDFYIJLQ-UHFFFAOYSA-N
MW1059.14 g/mol
LogP14.07
Rot. Bonds13

About 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione

1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione (PubChem CID 87632403) has the molecular formula C74H42O8 and a molecular weight of 1059.14 g/mol. Its IUPAC name is 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione
PubChem CID87632403
Molecular FormulaC74H42O8
Molecular Weight1059.14 g/mol
Exact Mass1058.29
IUPAC Name1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Oc2ccccc2C(=O)C(=O)c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2ccccc2C(=O)C(=O)c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C74H42O8/c75-69(59-37-41-63(42-38-59)81-67-27-15-13-25-65(67)73(79)71(77)61-47-55(33-29-51-17-5-1-6-18-51)45-56(48-61)34-30-52-19-7-2-8-20-52)70(76)60-39-43-64(44-40-60)82-68-28-16-14-26-66(68)74(80)72(78)62-49-57(35-31-53-21-9-3-10-22-53)46-58(50-62)36-32-54-23-11-4-12-24-54/h1-28,37-50H
InChIKeyJPELTGHDFYIJLQ-UHFFFAOYSA-N
XLogP14.07
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.14
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione with MolForge

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Related Compounds

4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
CID 139997179
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
CID 160757901
[4-[4-[2-(4-aminophenoxy)benzoyl]phenoxy]phenyl]-[2-(4-aminophenoxy)phenyl]methanone
CID 70183152
(2-phenoxyphenyl)-phenylmethanone
CID 10802273
2-hydroxy-1-[2-(4-methylphenoxy)phenyl]prop-2-en-1-one
CID 141161669
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
benzoic acid;2-phenoxybenzoic acid
CID 160712085
2-(4-phenoxyphenoxy)benzoate
CID 6946814
1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
CID 20508401
2-(3-bromo-4-cyanophenoxy)benzoic acid
CID 107281295

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione (CID 87632403) is 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione is O=C(C(=O)c1ccc(Oc2ccccc2C(=O)C(=O)c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2ccccc2C(=O)C(=O)c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1.
What is the InChIKey of 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione?
The InChIKey is JPELTGHDFYIJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42O8/c75-69(59-37-41-63(42-38-59)81-67-27-15-13-25-65(67)73(79)71(77)61-47-55(33-29-51-17-5-1-6-18-51)45-56(48-61)34-30-52-19-7-2-8-20-52)70(76)60-39-43-64(44-40-60)82-68-28-16-14-26-66(68)74(80)72(78)62-49-57(35-31-53-21-9-3-10-22-53)46-58(50-62)36-32-54-23-11-4-12-24-54/h1-28,37-50H.
What are the key properties of 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione?
1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione has a molecular weight of 1059.14 g/mol, XLogP of 14.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[2-[2-[3,5-bis(2-phenylethynyl)phenyl]-2-oxoacetyl]phenoxy]phenyl]ethane-1,2-dione is sourced from PubChem (CID 87632403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).