1,7-diphenylhepta-1,6-diyne-3,5-dione

C19H12O2 — CID 118147501

IUPAC1,7-diphenylhepta-1,6-diyne-3,5-dione
SMILESO=C(C#Cc1ccccc1)CC(=O)C#Cc1ccccc1
InChIInChI=1S/C19H12O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10H,15H2
InChIKeyVDYVURVLGNIODJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.62
Rot. Bonds2

About 1,7-diphenylhepta-1,6-diyne-3,5-dione

1,7-diphenylhepta-1,6-diyne-3,5-dione (PubChem CID 118147501) has the molecular formula C19H12O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1,7-diphenylhepta-1,6-diyne-3,5-dione.

Molecular Properties

Compound Name1,7-diphenylhepta-1,6-diyne-3,5-dione
PubChem CID118147501
Molecular FormulaC19H12O2
Molecular Weight272.30 g/mol
Exact Mass272.08
IUPAC Name1,7-diphenylhepta-1,6-diyne-3,5-dione
SMILESO=C(C#Cc1ccccc1)CC(=O)C#Cc1ccccc1
InChIInChI=1S/C19H12O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10H,15H2
InChIKeyVDYVURVLGNIODJ-UHFFFAOYSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
5-methylsulfanyl-1-phenylpent-1-yn-3-one
CID 126972014
4-phenyl-1-phenylselanylbut-3-yn-2-one
CID 146165168
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
(2-oxo-4-phenylbut-3-ynyl) acetate
CID 146011375
3-phenylprop-2-ynoyloxidanium
CID 155934787
6-amino-1-phenylhept-1-yn-3-one
CID 130646180
S-(2-phenylethynyl) 3-phenylprop-2-ynethioate
CID 102375155
N-phenacyl-3-phenylprop-2-ynamide
CID 155676279
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 1,7-diphenylhepta-1,6-diyne-3,5-dione?
The IUPAC name of 1,7-diphenylhepta-1,6-diyne-3,5-dione (CID 118147501) is 1,7-diphenylhepta-1,6-diyne-3,5-dione.
What is the SMILES notation for 1,7-diphenylhepta-1,6-diyne-3,5-dione?
The canonical SMILES for 1,7-diphenylhepta-1,6-diyne-3,5-dione is O=C(C#Cc1ccccc1)CC(=O)C#Cc1ccccc1.
What is the InChIKey of 1,7-diphenylhepta-1,6-diyne-3,5-dione?
The InChIKey is VDYVURVLGNIODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10H,15H2.
What are the key properties of 1,7-diphenylhepta-1,6-diyne-3,5-dione?
1,7-diphenylhepta-1,6-diyne-3,5-dione has a molecular weight of 272.30 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diphenylhepta-1,6-diyne-3,5-dione is sourced from PubChem (CID 118147501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).