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

C26H8Cl8N2O4 — CID 19006327

IUPAC4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1
InChIInChI=1S/C26H8Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9,23,37H
InChIKeyNVRBNQGKVJDISL-UHFFFAOYSA-N
MW695.98 g/mol
LogP9.28
Rot. Bonds2

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

4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (PubChem CID 19006327) has the molecular formula C26H8Cl8N2O4 and a molecular weight of 695.98 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
PubChem CID19006327
Molecular FormulaC26H8Cl8N2O4
Molecular Weight695.98 g/mol
Exact Mass691.80
IUPAC Name4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1
InChIInChI=1S/C26H8Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9,23,37H
InChIKeyNVRBNQGKVJDISL-UHFFFAOYSA-N
XLogP9.28
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.98
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-1-hydroxy-3-oxo-1,2-dihydroinden-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-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (CID 19006327) is 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-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-1-hydroxy-3-oxo-1,2-dihydroinden-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-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The InChIKey is NVRBNQGKVJDISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H8Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9,23,37H.
What are the key properties of 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 695.98 g/mol, XLogP of 9.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxo-1,2-dihydroinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 19006327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).