6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione

C20H10Cl3NO2 — CID 52952990

IUPAC6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C20H10Cl3NO2/c21-16-9-11(10-17(22)18(16)23)24-19(25)14-7-3-1-5-12(14)13-6-2-4-8-15(13)20(24)26/h1-10H
InChIKeyVVBLTHNPQQVKDZ-UHFFFAOYSA-N
MW402.66 g/mol
LogP5.46
Rot. Bonds1

About 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione

6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione (PubChem CID 52952990) has the molecular formula C20H10Cl3NO2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione
PubChem CID52952990
Molecular FormulaC20H10Cl3NO2
Molecular Weight402.66 g/mol
Exact Mass400.98
IUPAC Name6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C20H10Cl3NO2/c21-16-9-11(10-17(22)18(16)23)24-19(25)14-7-3-1-5-12(14)13-6-2-4-8-15(13)20(24)26/h1-10H
InChIKeyVVBLTHNPQQVKDZ-UHFFFAOYSA-N
XLogP5.46
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione (CID 52952990) is 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione is O=c1c2ccccc2c2ccccc2c(=O)n1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione?
The InChIKey is VVBLTHNPQQVKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3NO2/c21-16-9-11(10-17(22)18(16)23)24-19(25)14-7-3-1-5-12(14)13-6-2-4-8-15(13)20(24)26/h1-10H.
What are the key properties of 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione?
6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione has a molecular weight of 402.66 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trichlorophenyl)benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 52952990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).