4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde

C16H6Br2N2O2 — CID 145413758

IUPAC4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde
SMILESO=Cc1nc2c(nc1C=O)-c1ccc(Br)c3c(Br)ccc-2c13
InChIInChI=1S/C16H6Br2N2O2/c17-9-3-1-7-13-8(2-4-10(18)14(9)13)16-15(7)19-11(5-21)12(6-22)20-16/h1-6H
InChIKeyWJMLGNDOAAZFIY-UHFFFAOYSA-N
MW418.04 g/mol
LogP4.43
Rot. Bonds2

About 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde

4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde (PubChem CID 145413758) has the molecular formula C16H6Br2N2O2 and a molecular weight of 418.04 g/mol. Its IUPAC name is 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde.

Molecular Properties

Compound Name4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde
PubChem CID145413758
Molecular FormulaC16H6Br2N2O2
Molecular Weight418.04 g/mol
Exact Mass415.88
IUPAC Name4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde
SMILESO=Cc1nc2c(nc1C=O)-c1ccc(Br)c3c(Br)ccc-2c13
InChIInChI=1S/C16H6Br2N2O2/c17-9-3-1-7-13-8(2-4-10(18)14(9)13)16-15(7)19-11(5-21)12(6-22)20-16/h1-6H
InChIKeyWJMLGNDOAAZFIY-UHFFFAOYSA-N
XLogP4.43
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde 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 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
The IUPAC name of 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde (CID 145413758) is 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde.
What is the SMILES notation for 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
The canonical SMILES for 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde is O=Cc1nc2c(nc1C=O)-c1ccc(Br)c3c(Br)ccc-2c13.
What is the InChIKey of 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
The InChIKey is WJMLGNDOAAZFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2N2O2/c17-9-3-1-7-13-8(2-4-10(18)14(9)13)16-15(7)19-11(5-21)12(6-22)20-16/h1-6H.
What are the key properties of 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde?
4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde has a molecular weight of 418.04 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbaldehyde is sourced from PubChem (CID 145413758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).