1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione

C44H28N4O9 — CID 161100297

IUPAC1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione
SMILESNc1ccc2c(c1N)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc4c(c3)OCO4)nc21.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H12N2O4.C14H10N2O2.C8H6O3/c25-20-12-3-1-2-4-13(12)21(26)18-14(20)6-7-15-19(18)24-22(23-15)11-5-8-16-17(9-11)28-10-27-16;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-9H,10H2,(H,23,24);1-6H,15-16H2;1-4H,5H2
InChIKeyUIIHAIYZRJKZSV-UHFFFAOYSA-N
MW756.73 g/mol
LogP6.59
Rot. Bonds2

About 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione

1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione (PubChem CID 161100297) has the molecular formula C44H28N4O9 and a molecular weight of 756.73 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione
PubChem CID161100297
Molecular FormulaC44H28N4O9
Molecular Weight756.73 g/mol
Exact Mass756.19
IUPAC Name1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione
SMILESNc1ccc2c(c1N)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc4c(c3)OCO4)nc21.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H12N2O4.C14H10N2O2.C8H6O3/c25-20-12-3-1-2-4-13(12)21(26)18-14(20)6-7-15-19(18)24-22(23-15)11-5-8-16-17(9-11)28-10-27-16;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-9H,10H2,(H,23,24);1-6H,15-16H2;1-4H,5H2
InChIKeyUIIHAIYZRJKZSV-UHFFFAOYSA-N
XLogP6.59
TPSA202.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.73
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
CID 158131860
2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 102455931
disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate
CID 56649144
4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3794719
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-difluoro-1H-benzimidazole
CID 115911892
2-[2-(1,3-benzodioxol-5-yl)-1H-benzimidazol-4-yl]-[1,3]thiazolo[5,4-c]pyridine
CID 25050938
5-[5-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 102471266
4-(1,3-benzodioxol-5-yl)-2-[2-(4-nitrophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3272114
1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
CID 169431484
4-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylindeno[1,2-b]pyridin-5-one
CID 102085466
1,2,5,6-tetraaminoanthracene-9,10-dione
CID 59253850
3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137109600

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione (CID 161100297) is 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione is Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc4c(c3)OCO4)nc21.O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione?
The InChIKey is UIIHAIYZRJKZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4.C14H10N2O2.C8H6O3/c25-20-12-3-1-2-4-13(12)21(26)18-14(20)6-7-15-19(18)24-22(23-15)11-5-8-16-17(9-11)28-10-27-16;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-9H,10H2,(H,23,24);1-6H,15-16H2;1-4H,5H2.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione?
1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione has a molecular weight of 756.73 g/mol, XLogP of 6.59, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione is sourced from PubChem (CID 161100297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).