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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Related Compounds

1-tetracen-5-yltetracene
CID 91610936
9,10-di(anthracen-1-yl)anthracene
CID 58645093
heptacen-1-ol
CID 150633624
1-(2,6-dimethylphenyl)pentacene
CID 163989342
5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
5,6-dihydroxybenzo[a]phenalen-7-one
CID 90474033
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
5-phenylnaphthalene-2,3-diol
CID 21407140
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 631772
6-sulfanylpentacen-1-ol
CID 140731781
1-(2,4,6-tritert-butylphenyl)pentacene
CID 141153745
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777

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).