1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione

C28H24N2O2 — CID 144649233

IUPAC1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione
SMILESCC1=CC=C(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C28H24N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-9,11-13,15-16,29-30H,10,14H2,1-2H3
InChIKeyYLJRWLMJYLUCEW-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.55
Rot. Bonds4

About 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione

1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione (PubChem CID 144649233) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione
PubChem CID144649233
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione
SMILESCC1=CC=C(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C28H24N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-9,11-13,15-16,29-30H,10,14H2,1-2H3
InChIKeyYLJRWLMJYLUCEW-UHFFFAOYSA-N
XLogP6.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.55
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'}

Analyze 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione with MolForge

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Related Compounds

ethane;4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)aniline
CID 144542686
4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
CID 142244892
3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
CID 16833215
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 15279527
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
CID 13288715
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
CID 157497888
CID 157497888
4-methyl-N-[4-[1-methyl-5-[4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]phenyl]pyrrol-2-yl]phenyl]aniline
CID 154692023

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione?
The IUPAC name of 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione (CID 144649233) is 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione is CC1=CC=C(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione?
The InChIKey is YLJRWLMJYLUCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-9,11-13,15-16,29-30H,10,14H2,1-2H3.
What are the key properties of 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione?
1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione has a molecular weight of 420.51 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione is sourced from PubChem (CID 144649233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).