3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine

C14H6Br2Cl2N2 — CID 134311193

IUPAC3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine
SMILESCl/C1=N/c2cc(Br)ccc2/C(Cl)=N\c2cc(Br)ccc21
InChIInChI=1S/C14H6Br2Cl2N2/c15-7-1-3-9-11(5-7)19-14(18)10-4-2-8(16)6-12(10)20-13(9)17/h1-6H/b13-9-,14-10-,19-11-,19-14+,20-12-,20-13+
InChIKeyPJADVIBONLGWMT-GJDIOGRKSA-N
MW432.93 g/mol
LogP6.16
Rot. Bonds

About 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine

3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine (PubChem CID 134311193) has the molecular formula C14H6Br2Cl2N2 and a molecular weight of 432.93 g/mol. Its IUPAC name is 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine.

Molecular Properties

Compound Name3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine
PubChem CID134311193
Molecular FormulaC14H6Br2Cl2N2
Molecular Weight432.93 g/mol
Exact Mass429.83
IUPAC Name3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine
SMILESCl/C1=N/c2cc(Br)ccc2/C(Cl)=N\c2cc(Br)ccc21
InChIInChI=1S/C14H6Br2Cl2N2/c15-7-1-3-9-11(5-7)19-14(18)10-4-2-8(16)6-12(10)20-13(9)17/h1-6H/b13-9-,14-10-,19-11-,19-14+,20-12-,20-13+
InChIKeyPJADVIBONLGWMT-GJDIOGRKSA-N
XLogP6.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine?
The IUPAC name of 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine (CID 134311193) is 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine.
What is the SMILES notation for 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine?
The canonical SMILES for 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine is Cl/C1=N/c2cc(Br)ccc2/C(Cl)=N\c2cc(Br)ccc21.
What is the InChIKey of 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine?
The InChIKey is PJADVIBONLGWMT-GJDIOGRKSA-N. The full InChI is InChI=1S/C14H6Br2Cl2N2/c15-7-1-3-9-11(5-7)19-14(18)10-4-2-8(16)6-12(10)20-13(9)17/h1-6H/b13-9-,14-10-,19-11-,19-14+,20-12-,20-13+.
What are the key properties of 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine?
3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine has a molecular weight of 432.93 g/mol, XLogP of 6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibromo-6,12-dichlorobenzo[c][1,5]benzodiazocine is sourced from PubChem (CID 134311193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).