1-anthracen-1-ylanthracene-2,3-diol

C28H18O2 — CID 140777781

IUPAC1-anthracen-1-ylanthracene-2,3-diol
SMILESOc1cc2cc3ccccc3cc2c(-c2cccc3cc4ccccc4cc23)c1O
InChIInChI=1S/C28H18O2/c29-26-16-22-13-18-7-2-4-9-20(18)15-25(22)27(28(26)30)23-11-5-10-21-12-17-6-1-3-8-19(17)14-24(21)23/h1-16,29-30H
InChIKeyLEBHMIGNOCOVPA-UHFFFAOYSA-N
MW386.45 g/mol
LogP7.38
Rot. Bonds1

About 1-anthracen-1-ylanthracene-2,3-diol

1-anthracen-1-ylanthracene-2,3-diol (PubChem CID 140777781) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-anthracen-1-ylanthracene-2,3-diol.

Molecular Properties

Compound Name1-anthracen-1-ylanthracene-2,3-diol
PubChem CID140777781
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name1-anthracen-1-ylanthracene-2,3-diol
SMILESOc1cc2cc3ccccc3cc2c(-c2cccc3cc4ccccc4cc23)c1O
InChIInChI=1S/C28H18O2/c29-26-16-22-13-18-7-2-4-9-20(18)15-25(22)27(28(26)30)23-11-5-10-21-12-17-6-1-3-8-19(17)14-24(21)23/h1-16,29-30H
InChIKeyLEBHMIGNOCOVPA-UHFFFAOYSA-N
XLogP7.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-1-ylanthracene-2,3-diol?
The IUPAC name of 1-anthracen-1-ylanthracene-2,3-diol (CID 140777781) is 1-anthracen-1-ylanthracene-2,3-diol.
What is the SMILES notation for 1-anthracen-1-ylanthracene-2,3-diol?
The canonical SMILES for 1-anthracen-1-ylanthracene-2,3-diol is Oc1cc2cc3ccccc3cc2c(-c2cccc3cc4ccccc4cc23)c1O.
What is the InChIKey of 1-anthracen-1-ylanthracene-2,3-diol?
The InChIKey is LEBHMIGNOCOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2/c29-26-16-22-13-18-7-2-4-9-20(18)15-25(22)27(28(26)30)23-11-5-10-21-12-17-6-1-3-8-19(17)14-24(21)23/h1-16,29-30H.
What are the key properties of 1-anthracen-1-ylanthracene-2,3-diol?
1-anthracen-1-ylanthracene-2,3-diol has a molecular weight of 386.45 g/mol, XLogP of 7.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-1-ylanthracene-2,3-diol is sourced from PubChem (CID 140777781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).