9,10-diethynylanthracene-9,10-diol

C36H24O4 — CID 139175436

IUPAC9,10-diethynylanthracene-9,10-diol
SMILESC#C[C@]1(O)c2ccccc2[C@@](O)(C#C)c2ccccc21.C#C[C@]1(O)c2ccccc2[C@@](O)(C#C)c2ccccc21
InChIInChI=1S/2C18H12O2/c2*1-3-17(19)13-9-5-7-11-15(13)18(20,4-2)16-12-8-6-10-14(16)17/h2*1-2,5-12,19-20H/t2*17-,18-
InChIKeyZXNGEONGFDVZMK-KKZDJAMHSA-N
MW520.58 g/mol
LogP3.48
Rot. Bonds

About 9,10-diethynylanthracene-9,10-diol

9,10-diethynylanthracene-9,10-diol (PubChem CID 139175436) has the molecular formula C36H24O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is 9,10-diethynylanthracene-9,10-diol.

Molecular Properties

Compound Name9,10-diethynylanthracene-9,10-diol
PubChem CID139175436
Molecular FormulaC36H24O4
Molecular Weight520.58 g/mol
Exact Mass520.17
IUPAC Name9,10-diethynylanthracene-9,10-diol
SMILESC#C[C@]1(O)c2ccccc2[C@@](O)(C#C)c2ccccc21.C#C[C@]1(O)c2ccccc2[C@@](O)(C#C)c2ccccc21
InChIInChI=1S/2C18H12O2/c2*1-3-17(19)13-9-5-7-11-15(13)18(20,4-2)16-12-8-6-10-14(16)17/h2*1-2,5-12,19-20H/t2*17-,18-
InChIKeyZXNGEONGFDVZMK-KKZDJAMHSA-N
XLogP3.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-diethynylanthracene-9,10-diol?
The IUPAC name of 9,10-diethynylanthracene-9,10-diol (CID 139175436) is 9,10-diethynylanthracene-9,10-diol.
What is the SMILES notation for 9,10-diethynylanthracene-9,10-diol?
The canonical SMILES for 9,10-diethynylanthracene-9,10-diol is C#C[C@]1(O)c2ccccc2[C@@](O)(C#C)c2ccccc21.C#C[C@]1(O)c2ccccc2[C@@](O)(C#C)c2ccccc21.
What is the InChIKey of 9,10-diethynylanthracene-9,10-diol?
The InChIKey is ZXNGEONGFDVZMK-KKZDJAMHSA-N. The full InChI is InChI=1S/2C18H12O2/c2*1-3-17(19)13-9-5-7-11-15(13)18(20,4-2)16-12-8-6-10-14(16)17/h2*1-2,5-12,19-20H/t2*17-,18-.
What are the key properties of 9,10-diethynylanthracene-9,10-diol?
9,10-diethynylanthracene-9,10-diol has a molecular weight of 520.58 g/mol, XLogP of 3.48, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-diethynylanthracene-9,10-diol is sourced from PubChem (CID 139175436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).