1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione

C26H14Cl4N2O2 — CID 21489849

IUPAC1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3cc(Cl)ccc3Cl)ccc(Nc3cc(Cl)ccc3Cl)c21
InChIInChI=1S/C26H14Cl4N2O2/c27-13-5-7-17(29)21(11-13)31-19-9-10-20(32-22-12-14(28)6-8-18(22)30)24-23(19)25(33)15-3-1-2-4-16(15)26(24)34/h1-12,31-32H
InChIKeySWKBFTLJYKJLDX-UHFFFAOYSA-N
MW528.22 g/mol
LogP8.56
Rot. Bonds4

About 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione

1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione (PubChem CID 21489849) has the molecular formula C26H14Cl4N2O2 and a molecular weight of 528.22 g/mol. Its IUPAC name is 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione
PubChem CID21489849
Molecular FormulaC26H14Cl4N2O2
Molecular Weight528.22 g/mol
Exact Mass525.98
IUPAC Name1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3cc(Cl)ccc3Cl)ccc(Nc3cc(Cl)ccc3Cl)c21
InChIInChI=1S/C26H14Cl4N2O2/c27-13-5-7-17(29)21(11-13)31-19-9-10-20(32-22-12-14(28)6-8-18(22)30)24-23(19)25(33)15-3-1-2-4-16(15)26(24)34/h1-12,31-32H
InChIKeySWKBFTLJYKJLDX-UHFFFAOYSA-N
XLogP8.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione (CID 21489849) is 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3cc(Cl)ccc3Cl)ccc(Nc3cc(Cl)ccc3Cl)c21.
What is the InChIKey of 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione?
The InChIKey is SWKBFTLJYKJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl4N2O2/c27-13-5-7-17(29)21(11-13)31-19-9-10-20(32-22-12-14(28)6-8-18(22)30)24-23(19)25(33)15-3-1-2-4-16(15)26(24)34/h1-12,31-32H.
What are the key properties of 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione?
1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione has a molecular weight of 528.22 g/mol, XLogP of 8.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione is sourced from PubChem (CID 21489849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).