8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid

C26H6Cl8N2O7S — CID 136622495

IUPAC8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid
SMILESO=C1C(c2ccc3cc(S(=O)(=O)O)cc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C(O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C26H6Cl8N2O7S/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-2-1-5-3-6(44(41,42)43)4-8(22(5)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-4,37H,(H,41,42,43)
InChIKeyCROVGQLQGQTLEN-UHFFFAOYSA-N
MW774.03 g/mol
LogP9.13
Rot. Bonds3

About 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid

8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid (PubChem CID 136622495) has the molecular formula C26H6Cl8N2O7S and a molecular weight of 774.03 g/mol. Its IUPAC name is 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid.

Molecular Properties

Compound Name8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid
PubChem CID136622495
Molecular FormulaC26H6Cl8N2O7S
Molecular Weight774.03 g/mol
Exact Mass769.74
IUPAC Name8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid
SMILESO=C1C(c2ccc3cc(S(=O)(=O)O)cc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C(O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C26H6Cl8N2O7S/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-2-1-5-3-6(44(41,42)43)4-8(22(5)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-4,37H,(H,41,42,43)
InChIKeyCROVGQLQGQTLEN-UHFFFAOYSA-N
XLogP9.13
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.03
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid?
The IUPAC name of 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid (CID 136622495) is 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid.
What is the SMILES notation for 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid?
The canonical SMILES for 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid is O=C1C(c2ccc3cc(S(=O)(=O)O)cc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C(O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid?
The InChIKey is CROVGQLQGQTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6Cl8N2O7S/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-2-1-5-3-6(44(41,42)43)4-8(22(5)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-4,37H,(H,41,42,43).
What are the key properties of 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid?
8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid has a molecular weight of 774.03 g/mol, XLogP of 9.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinoline-6-sulfonic acid is sourced from PubChem (CID 136622495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).