1,4-dianilino-6-hydroxyanthracene-9,10-dione

C26H18N2O3 — CID 86048148

IUPAC1,4-dianilino-6-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccc(O)cc2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccccc3)c21
InChIInChI=1S/C26H18N2O3/c29-18-11-12-19-20(15-18)26(31)24-22(28-17-9-5-2-6-10-17)14-13-21(23(24)25(19)30)27-16-7-3-1-4-8-16/h1-15,27-29H
InChIKeyBJHJWDDHBNLDIU-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.65
Rot. Bonds4

About 1,4-dianilino-6-hydroxyanthracene-9,10-dione

1,4-dianilino-6-hydroxyanthracene-9,10-dione (PubChem CID 86048148) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1,4-dianilino-6-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dianilino-6-hydroxyanthracene-9,10-dione
PubChem CID86048148
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name1,4-dianilino-6-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccc(O)cc2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccccc3)c21
InChIInChI=1S/C26H18N2O3/c29-18-11-12-19-20(15-18)26(31)24-22(28-17-9-5-2-6-10-17)14-13-21(23(24)25(19)30)27-16-7-3-1-4-8-16/h1-15,27-29H
InChIKeyBJHJWDDHBNLDIU-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'}

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Related Compounds

N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
2-hydroxyanthracene-9,10-dione
CID 11796
4-(2-anilinophenyl)benzene-1,3-diol
CID 142732958
1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione
CID 70614302
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
1,4-bis[(2,5-dihydroxyphenyl)methylamino]anthracene-9,10-dione
CID 154095434
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
5-hydroxy-2-(4-hydroxyphenyl)-3-phenylinden-1-one
CID 10125667

Frequently Asked Questions

What is the IUPAC name of 1,4-dianilino-6-hydroxyanthracene-9,10-dione?
The IUPAC name of 1,4-dianilino-6-hydroxyanthracene-9,10-dione (CID 86048148) is 1,4-dianilino-6-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-dianilino-6-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1,4-dianilino-6-hydroxyanthracene-9,10-dione is O=C1c2ccc(O)cc2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccccc3)c21.
What is the InChIKey of 1,4-dianilino-6-hydroxyanthracene-9,10-dione?
The InChIKey is BJHJWDDHBNLDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3/c29-18-11-12-19-20(15-18)26(31)24-22(28-17-9-5-2-6-10-17)14-13-21(23(24)25(19)30)27-16-7-3-1-4-8-16/h1-15,27-29H.
What are the key properties of 1,4-dianilino-6-hydroxyanthracene-9,10-dione?
1,4-dianilino-6-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 1,4-dianilino-6-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 86048148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).