1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione

C26H10Cl6F2N2O2 — CID 146457214

IUPAC1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(F)c(Nc3ccc(Cl)c(Cl)c3Cl)c(Nc3ccc(Cl)c(Cl)c3Cl)c(F)c21
InChIInChI=1S/C26H10Cl6F2N2O2/c27-11-5-7-13(19(31)17(11)29)35-23-21(33)15-16(26(38)10-4-2-1-3-9(10)25(15)37)22(34)24(23)36-14-8-6-12(28)18(30)20(14)32/h1-8,35-36H
InChIKeyGBMIJSPTGXGHCO-UHFFFAOYSA-N
MW633.09 g/mol
LogP10.15
Rot. Bonds4

About 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione

1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione (PubChem CID 146457214) has the molecular formula C26H10Cl6F2N2O2 and a molecular weight of 633.09 g/mol. Its IUPAC name is 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione
PubChem CID146457214
Molecular FormulaC26H10Cl6F2N2O2
Molecular Weight633.09 g/mol
Exact Mass629.88
IUPAC Name1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(F)c(Nc3ccc(Cl)c(Cl)c3Cl)c(Nc3ccc(Cl)c(Cl)c3Cl)c(F)c21
InChIInChI=1S/C26H10Cl6F2N2O2/c27-11-5-7-13(19(31)17(11)29)35-23-21(33)15-16(26(38)10-4-2-1-3-9(10)25(15)37)22(34)24(23)36-14-8-6-12(28)18(30)20(14)32/h1-8,35-36H
InChIKeyGBMIJSPTGXGHCO-UHFFFAOYSA-N
XLogP10.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.09
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione (CID 146457214) is 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(F)c(Nc3ccc(Cl)c(Cl)c3Cl)c(Nc3ccc(Cl)c(Cl)c3Cl)c(F)c21.
What is the InChIKey of 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione?
The InChIKey is GBMIJSPTGXGHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10Cl6F2N2O2/c27-11-5-7-13(19(31)17(11)29)35-23-21(33)15-16(26(38)10-4-2-1-3-9(10)25(15)37)22(34)24(23)36-14-8-6-12(28)18(30)20(14)32/h1-8,35-36H.
What are the key properties of 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione?
1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione has a molecular weight of 633.09 g/mol, XLogP of 10.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione is sourced from PubChem (CID 146457214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).