4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one

C22H15Cl5N2O — CID 166968419

IUPAC4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one
SMILESC=C1c2c(Cl)c(Cl)c(Cl)c(C)c2C(=O)N1n1c(=C)c2c(Cl)c(C)c(C)c(Cl)c2c1=C
InChIInChI=1S/C22H15Cl5N2O/c1-7-8(2)18(24)16-11(5)28(10(4)15(16)17(7)23)29-12(6)14-13(22(29)30)9(3)19(25)21(27)20(14)26/h4-6H2,1-3H3
InChIKeyUKWVDCVMHUEQHS-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.42
Rot. Bonds1

About 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one

4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one (PubChem CID 166968419) has the molecular formula C22H15Cl5N2O and a molecular weight of 500.64 g/mol. Its IUPAC name is 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one
PubChem CID166968419
Molecular FormulaC22H15Cl5N2O
Molecular Weight500.64 g/mol
Exact Mass497.96
IUPAC Name4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one
SMILESC=C1c2c(Cl)c(Cl)c(Cl)c(C)c2C(=O)N1n1c(=C)c2c(Cl)c(C)c(C)c(Cl)c2c1=C
InChIInChI=1S/C22H15Cl5N2O/c1-7-8(2)18(24)16-11(5)28(10(4)15(16)17(7)23)29-12(6)14-13(22(29)30)9(3)19(25)21(27)20(14)26/h4-6H2,1-3H3
InChIKeyUKWVDCVMHUEQHS-UHFFFAOYSA-N
XLogP6.42
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one?
The IUPAC name of 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one (CID 166968419) is 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one.
What is the SMILES notation for 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one?
The canonical SMILES for 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one is C=C1c2c(Cl)c(Cl)c(Cl)c(C)c2C(=O)N1n1c(=C)c2c(Cl)c(C)c(C)c(Cl)c2c1=C.
What is the InChIKey of 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one?
The InChIKey is UKWVDCVMHUEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl5N2O/c1-7-8(2)18(24)16-11(5)28(10(4)15(16)17(7)23)29-12(6)14-13(22(29)30)9(3)19(25)21(27)20(14)26/h4-6H2,1-3H3.
What are the key properties of 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one?
4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one has a molecular weight of 500.64 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-2-(4,7-dichloro-5,6-dimethyl-1,3-dimethylideneisoindol-2-yl)-7-methyl-3-methylideneisoindol-1-one is sourced from PubChem (CID 166968419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).