1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione

C32H30N2O2 — CID 6451771

IUPAC1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione
SMILESCCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3
InChIKeyNPJJGMRERPXCSE-UHFFFAOYSA-N
MW474.60 g/mol
LogP7.69
Rot. Bonds6

About 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione

1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione (PubChem CID 6451771) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione
PubChem CID6451771
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Name1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione
SMILESCCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3
InChIKeyNPJJGMRERPXCSE-UHFFFAOYSA-N
XLogP7.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.69
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-ethyl-6-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione (CID 6451771) is 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione is CCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione?
The InChIKey is NPJJGMRERPXCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3.
What are the key properties of 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione?
1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione has a molecular weight of 474.60 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethyl-6-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 6451771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).