1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione

C28H21NO2 — CID 18676666

IUPAC1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H21NO2/c1-18-10-14-20(15-11-18)29(21-16-12-19(2)13-17-21)25-9-5-8-24-26(25)28(31)23-7-4-3-6-22(23)27(24)30/h3-17H,1-2H3
InChIKeyDPZLSHSSSJKORU-UHFFFAOYSA-N
MW403.48 g/mol
LogP6.55
Rot. Bonds3

About 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione

1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione (PubChem CID 18676666) has the molecular formula C28H21NO2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione
PubChem CID18676666
Molecular FormulaC28H21NO2
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Name1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H21NO2/c1-18-10-14-20(15-11-18)29(21-16-12-19(2)13-17-21)25-9-5-8-24-26(25)28(31)23-7-4-3-6-22(23)27(24)30/h3-17H,1-2H3
InChIKeyDPZLSHSSSJKORU-UHFFFAOYSA-N
XLogP6.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione?
The IUPAC name of 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione (CID 18676666) is 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione.
What is the SMILES notation for 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione?
The canonical SMILES for 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione is Cc1ccc(N(c2ccc(C)cc2)c2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione?
The InChIKey is DPZLSHSSSJKORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2/c1-18-10-14-20(15-11-18)29(21-16-12-19(2)13-17-21)25-9-5-8-24-26(25)28(31)23-7-4-3-6-22(23)27(24)30/h3-17H,1-2H3.
What are the key properties of 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione?
1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione has a molecular weight of 403.48 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-N-(4-methylphenyl)anilino)anthracene-9,10-dione is sourced from PubChem (CID 18676666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).