1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione

C35H26O6 — CID 122206276

IUPAC1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
SMILESCOc1ccc(-c2ccc(O)c3c2C(=O)c2c(-c4ccc(OC)cc4)ccc(-c4ccc(OC)cc4)c2C3=O)cc1
InChIInChI=1S/C35H26O6/c1-39-23-10-4-20(5-11-23)26-16-17-27(21-6-12-24(40-2)13-7-21)31-30(26)34(37)32-28(18-19-29(36)33(32)35(31)38)22-8-14-25(41-3)15-9-22/h4-19,36H,1-3H3
InChIKeyWKCRVFWUYNKMGD-UHFFFAOYSA-N
MW542.59 g/mol
LogP7.19
Rot. Bonds6

About 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione

1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione (PubChem CID 122206276) has the molecular formula C35H26O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
PubChem CID122206276
Molecular FormulaC35H26O6
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
SMILESCOc1ccc(-c2ccc(O)c3c2C(=O)c2c(-c4ccc(OC)cc4)ccc(-c4ccc(OC)cc4)c2C3=O)cc1
InChIInChI=1S/C35H26O6/c1-39-23-10-4-20(5-11-23)26-16-17-27(21-6-12-24(40-2)13-7-21)31-30(26)34(37)32-28(18-19-29(36)33(32)35(31)38)22-8-14-25(41-3)15-9-22/h4-19,36H,1-3H3
InChIKeyWKCRVFWUYNKMGD-UHFFFAOYSA-N
XLogP7.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione (CID 122206276) is 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione is COc1ccc(-c2ccc(O)c3c2C(=O)c2c(-c4ccc(OC)cc4)ccc(-c4ccc(OC)cc4)c2C3=O)cc1.
What is the InChIKey of 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione?
The InChIKey is WKCRVFWUYNKMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O6/c1-39-23-10-4-20(5-11-23)26-16-17-27(21-6-12-24(40-2)13-7-21)31-30(26)34(37)32-28(18-19-29(36)33(32)35(31)38)22-8-14-25(41-3)15-9-22/h4-19,36H,1-3H3.
What are the key properties of 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione?
1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione has a molecular weight of 542.59 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione is sourced from PubChem (CID 122206276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).