4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione

C14H2Cl7NO2 — CID 53232012

IUPAC4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H2Cl7NO2/c15-4-1-3(2-5(16)8(4)17)22-13(23)6-7(14(22)24)10(19)12(21)11(20)9(6)18/h1-2H
InChIKeyDQYUYLGCWJEMPF-UHFFFAOYSA-N
MW464.35 g/mol
LogP7.06
Rot. Bonds1

About 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione

4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione (PubChem CID 53232012) has the molecular formula C14H2Cl7NO2 and a molecular weight of 464.35 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
PubChem CID53232012
Molecular FormulaC14H2Cl7NO2
Molecular Weight464.35 g/mol
Exact Mass460.79
IUPAC Name4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H2Cl7NO2/c15-4-1-3(2-5(16)8(4)17)22-13(23)6-7(14(22)24)10(19)12(21)11(20)9(6)18/h1-2H
InChIKeyDQYUYLGCWJEMPF-UHFFFAOYSA-N
XLogP7.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

4,5,6,7-tetrachloro-2-[2-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione
CID 145974164
4,5,6,7-tetrachloro-2-[2-[(Z)-2-phenylethenyl]phenyl]isoindole-1,3-dione
CID 145975021
4,5,6,7-tetrachloro-2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]isoindole-1,3-dione
CID 168289304
2-(3,4,5-Trichlorophenyl)isoindoline-1,3-dione
CID 53231777
N-Phenyltetrachlorophthalimide
CID 319375
2-(2,4-dichlorophenyl)-1H-isoindole-1,3(2H)-dione
CID 236669
2-(3,4-dichlorophenyl)-1H-isoindole-1,3(2H)-dione
CID 764403
2-(2,5-dichlorophenyl)-1H-isoindole-1,3(2H)-dione
CID 824114
Phthalimide, 4,5,6,7-tetrachloro-N-anilino-
CID 3043598
5,6-Dichloro-2-(4-iodophenyl)isoindole-1,3-dione
CID 983643
4,5,6,7-Tetrachloro-2-(2-phenylphenyl)isoindole-1,3-dione
CID 316046
4,5,6,7-Tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 10670995

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione (CID 53232012) is 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
The InChIKey is DQYUYLGCWJEMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2Cl7NO2/c15-4-1-3(2-5(16)8(4)17)22-13(23)6-7(14(22)24)10(19)12(21)11(20)9(6)18/h1-2H.
What are the key properties of 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione has a molecular weight of 464.35 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 53232012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).