1,5-diethynylanthracene-9,10-dione

C18H8O2 — CID 12635762

IUPAC1,5-diethynylanthracene-9,10-dione
SMILESC#Cc1cccc2c1C(=O)c1cccc(C#C)c1C2=O
InChIInChI=1S/C18H8O2/c1-3-11-7-5-9-13-15(11)17(19)14-10-6-8-12(4-2)16(14)18(13)20/h1-2,5-10H
InChIKeyXBSTXVYCGIBYGQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.42
Rot. Bonds

About 1,5-diethynylanthracene-9,10-dione

1,5-diethynylanthracene-9,10-dione (PubChem CID 12635762) has the molecular formula C18H8O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1,5-diethynylanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-diethynylanthracene-9,10-dione
PubChem CID12635762
Molecular FormulaC18H8O2
Molecular Weight256.26 g/mol
Exact Mass256.05
IUPAC Name1,5-diethynylanthracene-9,10-dione
SMILESC#Cc1cccc2c1C(=O)c1cccc(C#C)c1C2=O
InChIInChI=1S/C18H8O2/c1-3-11-7-5-9-13-15(11)17(19)14-10-6-8-12(4-2)16(14)18(13)20/h1-2,5-10H
InChIKeyXBSTXVYCGIBYGQ-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethynylanthracene-9,10-dione?
The IUPAC name of 1,5-diethynylanthracene-9,10-dione (CID 12635762) is 1,5-diethynylanthracene-9,10-dione.
What is the SMILES notation for 1,5-diethynylanthracene-9,10-dione?
The canonical SMILES for 1,5-diethynylanthracene-9,10-dione is C#Cc1cccc2c1C(=O)c1cccc(C#C)c1C2=O.
What is the InChIKey of 1,5-diethynylanthracene-9,10-dione?
The InChIKey is XBSTXVYCGIBYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O2/c1-3-11-7-5-9-13-15(11)17(19)14-10-6-8-12(4-2)16(14)18(13)20/h1-2,5-10H.
What are the key properties of 1,5-diethynylanthracene-9,10-dione?
1,5-diethynylanthracene-9,10-dione has a molecular weight of 256.26 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethynylanthracene-9,10-dione is sourced from PubChem (CID 12635762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).