1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione

C35H38N2O3 — CID 163613775

IUPAC1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione
SMILESCC1CC(Oc2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)=CC=C1C(C)(C)CC(C)(C)C
InChIInChI=1S/C35H38N2O3/c1-21-18-23(16-17-26(21)35(5,6)20-34(2,3)4)40-28-19-27(37-22-12-8-7-9-13-22)29-30(31(28)36)33(39)25-15-11-10-14-24(25)32(29)38/h7-17,19,21,37H,18,20,36H2,1-6H3
InChIKeyHIFGWLQRAGREEW-UHFFFAOYSA-N
MW534.70 g/mol
LogP8.48
Rot. Bonds6

About 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione

1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione (PubChem CID 163613775) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione
PubChem CID163613775
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione
SMILESCC1CC(Oc2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)=CC=C1C(C)(C)CC(C)(C)C
InChIInChI=1S/C35H38N2O3/c1-21-18-23(16-17-26(21)35(5,6)20-34(2,3)4)40-28-19-27(37-22-12-8-7-9-13-22)29-30(31(28)36)33(39)25-15-11-10-14-24(25)32(29)38/h7-17,19,21,37H,18,20,36H2,1-6H3
InChIKeyHIFGWLQRAGREEW-UHFFFAOYSA-N
XLogP8.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 157351834
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
CID 158516928
disodium;3-[[4-amino-9,10-dioxo-3-[2-sulfonato-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 11969493
10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 142048527
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 7711277
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336
10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 21039466

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione (CID 163613775) is 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione is CC1CC(Oc2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)=CC=C1C(C)(C)CC(C)(C)C.
What is the InChIKey of 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione?
The InChIKey is HIFGWLQRAGREEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-21-18-23(16-17-26(21)35(5,6)20-34(2,3)4)40-28-19-27(37-22-12-8-7-9-13-22)29-30(31(28)36)33(39)25-15-11-10-14-24(25)32(29)38/h7-17,19,21,37H,18,20,36H2,1-6H3.
What are the key properties of 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione?
1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione has a molecular weight of 534.70 g/mol, XLogP of 8.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).