1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione

C26H18N2O5 — CID 70619846

IUPAC1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(N(Nc3ccccc3)c3ccccc3)ccc(O)c21
InChIInChI=1S/C26H18N2O5/c29-18-12-11-17(28(16-9-5-2-6-10-16)27-15-7-3-1-4-8-15)21-22(18)26(33)24-20(31)14-13-19(30)23(24)25(21)32/h1-14,27,29-31H
InChIKeyHBNAJWCXLLZYOC-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.74
Rot. Bonds4

About 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione

1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione (PubChem CID 70619846) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione
PubChem CID70619846
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(N(Nc3ccccc3)c3ccccc3)ccc(O)c21
InChIInChI=1S/C26H18N2O5/c29-18-12-11-17(28(16-9-5-2-6-10-16)27-15-7-3-1-4-8-15)21-22(18)26(33)24-20(31)14-13-19(30)23(24)25(21)32/h1-14,27,29-31H
InChIKeyHBNAJWCXLLZYOC-UHFFFAOYSA-N
XLogP4.74
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione?
The IUPAC name of 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione (CID 70619846) is 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione?
The canonical SMILES for 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(N(Nc3ccccc3)c3ccccc3)ccc(O)c21.
What is the InChIKey of 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione?
The InChIKey is HBNAJWCXLLZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c29-18-12-11-17(28(16-9-5-2-6-10-16)27-15-7-3-1-4-8-15)21-22(18)26(33)24-20(31)14-13-19(30)23(24)25(21)32/h1-14,27,29-31H.
What are the key properties of 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione?
1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione has a molecular weight of 438.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-anilinoanilino)-4,5,8-trihydroxyanthracene-9,10-dione is sourced from PubChem (CID 70619846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).