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

C26H18N2O4 — CID 70619691

IUPAC5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(N(Nc3ccccc3)c3ccccc3)c2C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C26H18N2O4/c29-20-14-15-21(30)24-23(20)25(31)18-12-7-13-19(22(18)26(24)32)28(17-10-5-2-6-11-17)27-16-8-3-1-4-9-16/h1-15,27,29-30H
InChIKeyFERUXJUMGQLQSK-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.04
Rot. Bonds4

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

5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione (PubChem CID 70619691) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione
PubChem CID70619691
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(N(Nc3ccccc3)c3ccccc3)c2C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C26H18N2O4/c29-20-14-15-21(30)24-23(20)25(31)18-12-7-13-19(22(18)26(24)32)28(17-10-5-2-6-11-17)27-16-8-3-1-4-9-16/h1-15,27,29-30H
InChIKeyFERUXJUMGQLQSK-UHFFFAOYSA-N
XLogP5.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione?
The IUPAC name of 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione (CID 70619691) is 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione is O=C1c2cccc(N(Nc3ccccc3)c3ccccc3)c2C(=O)c2c(O)ccc(O)c21.
What is the InChIKey of 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione?
The InChIKey is FERUXJUMGQLQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c29-20-14-15-21(30)24-23(20)25(31)18-12-7-13-19(22(18)26(24)32)28(17-10-5-2-6-11-17)27-16-8-3-1-4-9-16/h1-15,27,29-30H.
What are the key properties of 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione?
5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione has a molecular weight of 422.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-anilinoanilino)-1,4-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 70619691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).