6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid

C28H10Cl4O15 — CID 139556982

IUPAC6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)OC(=O)c3c(Cl)c(Cl)c(C(=O)O)c4c(C(=O)O)ccc(C(=O)O)c34)c(Cl)c(Cl)c(C(=O)O)c12
InChIInChI=1S/C28H10Cl4O15/c29-17-13(25(41)42)9-5(21(33)34)1-3-7(23(37)38)11(9)15(19(17)31)27(45)47-28(46)16-12-8(24(39)40)4-2-6(22(35)36)10(12)14(26(43)44)18(30)20(16)32/h1-4H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyKRBFZRFRKJYTHA-UHFFFAOYSA-N
MW728.18 g/mol
LogP5.79
Rot. Bonds8

About 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid

6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid (PubChem CID 139556982) has the molecular formula C28H10Cl4O15 and a molecular weight of 728.18 g/mol. Its IUPAC name is 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid
PubChem CID139556982
Molecular FormulaC28H10Cl4O15
Molecular Weight728.18 g/mol
Exact Mass725.88
IUPAC Name6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)OC(=O)c3c(Cl)c(Cl)c(C(=O)O)c4c(C(=O)O)ccc(C(=O)O)c34)c(Cl)c(Cl)c(C(=O)O)c12
InChIInChI=1S/C28H10Cl4O15/c29-17-13(25(41)42)9-5(21(33)34)1-3-7(23(37)38)11(9)15(19(17)31)27(45)47-28(46)16-12-8(24(39)40)4-2-6(22(35)36)10(12)14(26(43)44)18(30)20(16)32/h1-4H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyKRBFZRFRKJYTHA-UHFFFAOYSA-N
XLogP5.79
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.18
LogP ≤ 55.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid?
The IUPAC name of 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid (CID 139556982) is 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid.
What is the SMILES notation for 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid?
The canonical SMILES for 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid is O=C(O)c1ccc(C(=O)O)c2c(C(=O)OC(=O)c3c(Cl)c(Cl)c(C(=O)O)c4c(C(=O)O)ccc(C(=O)O)c34)c(Cl)c(Cl)c(C(=O)O)c12.
What is the InChIKey of 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid?
The InChIKey is KRBFZRFRKJYTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10Cl4O15/c29-17-13(25(41)42)9-5(21(33)34)1-3-7(23(37)38)11(9)15(19(17)31)27(45)47-28(46)16-12-8(24(39)40)4-2-6(22(35)36)10(12)14(26(43)44)18(30)20(16)32/h1-4H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid?
6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid has a molecular weight of 728.18 g/mol, XLogP of 5.79, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid is sourced from PubChem (CID 139556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).