3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine

C20H14Cl4N2O2 — CID 87328504

IUPAC3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
SMILESClC1=C(Cl)C(Cl)=C(Cl)C(=NOCc2ccccc2)C1=NOCc1ccccc1
InChIInChI=1S/C20H14Cl4N2O2/c21-15-16(22)18(24)20(26-28-12-14-9-5-2-6-10-14)19(17(15)23)25-27-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyGGSRQCOROJWHHY-UHFFFAOYSA-N
MW456.16 g/mol
LogP6.52
Rot. Bonds6

About 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine

3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 87328504) has the molecular formula C20H14Cl4N2O2 and a molecular weight of 456.16 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
PubChem CID87328504
Molecular FormulaC20H14Cl4N2O2
Molecular Weight456.16 g/mol
Exact Mass453.98
IUPAC Name3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
SMILESClC1=C(Cl)C(Cl)=C(Cl)C(=NOCc2ccccc2)C1=NOCc1ccccc1
InChIInChI=1S/C20H14Cl4N2O2/c21-15-16(22)18(24)20(26-28-12-14-9-5-2-6-10-14)19(17(15)23)25-27-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyGGSRQCOROJWHHY-UHFFFAOYSA-N
XLogP6.52
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.16
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine 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 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine (CID 87328504) is 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine is ClC1=C(Cl)C(Cl)=C(Cl)C(=NOCc2ccccc2)C1=NOCc1ccccc1.
What is the InChIKey of 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is GGSRQCOROJWHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4N2O2/c21-15-16(22)18(24)20(26-28-12-14-9-5-2-6-10-14)19(17(15)23)25-27-11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine?
3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 456.16 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 87328504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).