10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one

C30H18O2 — CID 59672047

IUPAC10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one
SMILESO=C(C(C#Cc1ccccc1)=C1c2ccccc2C(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C30H18O2/c31-29(22-13-5-2-6-14-22)27(20-19-21-11-3-1-4-12-21)28-23-15-7-9-17-25(23)30(32)26-18-10-8-16-24(26)28/h1-18H
InChIKeyXEDCAQIJGLYHAI-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.97
Rot. Bonds2

About 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one

10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one (PubChem CID 59672047) has the molecular formula C30H18O2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one.

Molecular Properties

Compound Name10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one
PubChem CID59672047
Molecular FormulaC30H18O2
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one
SMILESO=C(C(C#Cc1ccccc1)=C1c2ccccc2C(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C30H18O2/c31-29(22-13-5-2-6-14-22)27(20-19-21-11-3-1-4-12-21)28-23-15-7-9-17-25(23)30(32)26-18-10-8-16-24(26)28/h1-18H
InChIKeyXEDCAQIJGLYHAI-UHFFFAOYSA-N
XLogP5.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
9-[(Z)-1,3,5-triphenylpent-2-en-4-ynylidene]fluorene
CID 15201839
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
anthracene-9,10-dione;carbamic acid
CID 70556478
2-benzylidene-1,4-diphenylbut-3-yn-1-one
CID 75059883
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699

Frequently Asked Questions

What is the IUPAC name of 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one?
The IUPAC name of 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one (CID 59672047) is 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one.
What is the SMILES notation for 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one?
The canonical SMILES for 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one is O=C(C(C#Cc1ccccc1)=C1c2ccccc2C(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one?
The InChIKey is XEDCAQIJGLYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O2/c31-29(22-13-5-2-6-14-22)27(20-19-21-11-3-1-4-12-21)28-23-15-7-9-17-25(23)30(32)26-18-10-8-16-24(26)28/h1-18H.
What are the key properties of 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one?
10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one has a molecular weight of 410.47 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one is sourced from PubChem (CID 59672047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).