1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane

C31H23NO4 — CID 90789335

IUPAC1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
SMILESCC.Cc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H17NO4.C2H6/c1-14-10-11-15(23-22(14)26(31)17-6-2-3-7-18(17)27(23)32)16-12-13-21(30)25-24(16)28(33)19-8-4-5-9-20(19)29(25)34;1-2/h2-13H,30H2,1H3;1-2H3
InChIKeyMPCWEOWUIWHSJM-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.82
Rot. Bonds1

About 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane

1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane (PubChem CID 90789335) has the molecular formula C31H23NO4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane.

Molecular Properties

Compound Name1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
PubChem CID90789335
Molecular FormulaC31H23NO4
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
SMILESCC.Cc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H17NO4.C2H6/c1-14-10-11-15(23-22(14)26(31)17-6-2-3-7-18(17)27(23)32)16-12-13-21(30)25-24(16)28(33)19-8-4-5-9-20(19)29(25)34;1-2/h2-13H,30H2,1H3;1-2H3
InChIKeyMPCWEOWUIWHSJM-UHFFFAOYSA-N
XLogP5.82
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
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

4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione
CID 163979453
2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
CID 154123925
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
1-amino-4-(N,2-dimethylanilino)anthracene-9,10-dione
CID 70605821
1-amino-4-thiophen-2-ylanthracene-9,10-dione
CID 22278036
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
1-amino-4-methyl-10H-anthracen-9-one
CID 163804927
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 91496752
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1-amino-4-anilinoanthracene-9,10-dione
CID 20419

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane?
The IUPAC name of 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane (CID 90789335) is 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane.
What is the SMILES notation for 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane?
The canonical SMILES for 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane is CC.Cc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane?
The InChIKey is MPCWEOWUIWHSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NO4.C2H6/c1-14-10-11-15(23-22(14)26(31)17-6-2-3-7-18(17)27(23)32)16-12-13-21(30)25-24(16)28(33)19-8-4-5-9-20(19)29(25)34;1-2/h2-13H,30H2,1H3;1-2H3.
What are the key properties of 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane?
1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane has a molecular weight of 473.53 g/mol, XLogP of 5.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane is sourced from PubChem (CID 90789335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).