3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine

C12H8Br2N4 — CID 89416404

IUPAC3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(Br)=CC=C(C2=CC=C(Br)C(=N\[H])/C2=N\[H])\C1=N\[H]
InChIInChI=1S/C12H8Br2N4/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4,15-18H/b15-9-,16-10-,17-11+,18-12+
InChIKeyCWXQAGJGFNXBKW-HWXVKKTHSA-N
MW368.03 g/mol
LogP3.50
Rot. Bonds1

About 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine

3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 89416404) has the molecular formula C12H8Br2N4 and a molecular weight of 368.03 g/mol. Its IUPAC name is 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID89416404
Molecular FormulaC12H8Br2N4
Molecular Weight368.03 g/mol
Exact Mass365.91
IUPAC Name3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(Br)=CC=C(C2=CC=C(Br)C(=N\[H])/C2=N\[H])\C1=N\[H]
InChIInChI=1S/C12H8Br2N4/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4,15-18H/b15-9-,16-10-,17-11+,18-12+
InChIKeyCWXQAGJGFNXBKW-HWXVKKTHSA-N
XLogP3.50
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 53.50
H-Bond Donors ≤ 54
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'}

Analyze 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)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-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine (CID 89416404) is 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C(Br)=CC=C(C2=CC=C(Br)C(=N\[H])/C2=N\[H])\C1=N\[H].
What is the InChIKey of 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is CWXQAGJGFNXBKW-HWXVKKTHSA-N. The full InChI is InChI=1S/C12H8Br2N4/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4,15-18H/b15-9-,16-10-,17-11+,18-12+.
What are the key properties of 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 368.03 g/mol, XLogP of 3.50, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89416404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).