4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

C26H6Cl8N2O5 — CID 139597080

IUPAC4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc2ccc(C3(O)C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc12
InChIInChI=1S/C26H6Cl8N2O5/c27-13-9-10(14(28)18(32)17(13)31)23(38)26(41,22(9)37)8-5-4-6-2-1-3-7(21(6)35-8)36-24(39)11-12(25(36)40)16(30)20(34)19(33)15(11)29/h1-5,41H
InChIKeySHWMBWQYMASYPI-UHFFFAOYSA-N
MW709.97 g/mol
LogP8.53
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (PubChem CID 139597080) has the molecular formula C26H6Cl8N2O5 and a molecular weight of 709.97 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
PubChem CID139597080
Molecular FormulaC26H6Cl8N2O5
Molecular Weight709.97 g/mol
Exact Mass705.78
IUPAC Name4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc2ccc(C3(O)C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc12
InChIInChI=1S/C26H6Cl8N2O5/c27-13-9-10(14(28)18(32)17(13)31)23(38)26(41,22(9)37)8-5-4-6-2-1-3-7(21(6)35-8)36-24(39)11-12(25(36)40)16(30)20(34)19(33)15(11)29/h1-5,41H
InChIKeySHWMBWQYMASYPI-UHFFFAOYSA-N
XLogP8.53
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.97
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (CID 139597080) is 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc2ccc(C3(O)C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc12.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The InChIKey is SHWMBWQYMASYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6Cl8N2O5/c27-13-9-10(14(28)18(32)17(13)31)23(38)26(41,22(9)37)8-5-4-6-2-1-3-7(21(6)35-8)36-24(39)11-12(25(36)40)16(30)20(34)19(33)15(11)29/h1-5,41H.
What are the key properties of 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 709.97 g/mol, XLogP of 8.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2-hydroxy-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 139597080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).