1,5-dianilino-4-hydroxyanthracene-9,10-dione

C26H18N2O3 — CID 22756899

IUPAC1,5-dianilino-4-hydroxyanthracene-9,10-dione
SMILESO=C1c2c(Nc3ccccc3)cccc2C(=O)c2c(Nc3ccccc3)ccc(O)c21
InChIInChI=1S/C26H18N2O3/c29-21-15-14-20(28-17-10-5-2-6-11-17)23-24(21)26(31)22-18(25(23)30)12-7-13-19(22)27-16-8-3-1-4-9-16/h1-15,27-29H
InChIKeyVHMVCRUHKUXUSU-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.65
Rot. Bonds4

About 1,5-dianilino-4-hydroxyanthracene-9,10-dione

1,5-dianilino-4-hydroxyanthracene-9,10-dione (PubChem CID 22756899) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1,5-dianilino-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dianilino-4-hydroxyanthracene-9,10-dione
PubChem CID22756899
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name1,5-dianilino-4-hydroxyanthracene-9,10-dione
SMILESO=C1c2c(Nc3ccccc3)cccc2C(=O)c2c(Nc3ccccc3)ccc(O)c21
InChIInChI=1S/C26H18N2O3/c29-21-15-14-20(28-17-10-5-2-6-11-17)23-24(21)26(31)22-18(25(23)30)12-7-13-19(22)27-16-8-3-1-4-9-16/h1-15,27-29H
InChIKeyVHMVCRUHKUXUSU-UHFFFAOYSA-N
XLogP5.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dianilino-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1,5-dianilino-4-hydroxyanthracene-9,10-dione (CID 22756899) is 1,5-dianilino-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,5-dianilino-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1,5-dianilino-4-hydroxyanthracene-9,10-dione is O=C1c2c(Nc3ccccc3)cccc2C(=O)c2c(Nc3ccccc3)ccc(O)c21.
What is the InChIKey of 1,5-dianilino-4-hydroxyanthracene-9,10-dione?
The InChIKey is VHMVCRUHKUXUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c29-21-15-14-20(28-17-10-5-2-6-11-17)23-24(21)26(31)22-18(25(23)30)12-7-13-19(22)27-16-8-3-1-4-9-16/h1-15,27-29H.
What are the key properties of 1,5-dianilino-4-hydroxyanthracene-9,10-dione?
1,5-dianilino-4-hydroxyanthracene-9,10-dione has a molecular weight of 406.44 g/mol, XLogP of 5.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dianilino-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 22756899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).