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

C16H5BrN4 — CID 66486828

IUPAC4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
SMILESN#Cc1nc2c(nc1C#N)-c1ccc(Br)c3cccc-2c13
InChIInChI=1S/C16H5BrN4/c17-11-5-4-10-14-8(11)2-1-3-9(14)15-16(10)21-13(7-19)12(6-18)20-15/h1-5H
InChIKeyHDZLTCOFYWHPLE-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.78
Rot. Bonds

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

4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile (PubChem CID 66486828) has the molecular formula C16H5BrN4 and a molecular weight of 333.15 g/mol. Its IUPAC name is 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
PubChem CID66486828
Molecular FormulaC16H5BrN4
Molecular Weight333.15 g/mol
Exact Mass331.97
IUPAC Name4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
SMILESN#Cc1nc2c(nc1C#N)-c1ccc(Br)c3cccc-2c13
InChIInChI=1S/C16H5BrN4/c17-11-5-4-10-14-8(11)2-1-3-9(14)15-16(10)21-13(7-19)12(6-18)20-15/h1-5H
InChIKeyHDZLTCOFYWHPLE-UHFFFAOYSA-N
XLogP3.78
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile?
The IUPAC name of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile (CID 66486828) is 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile.
What is the SMILES notation for 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile?
The canonical SMILES for 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile is N#Cc1nc2c(nc1C#N)-c1ccc(Br)c3cccc-2c13.
What is the InChIKey of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile?
The InChIKey is HDZLTCOFYWHPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5BrN4/c17-11-5-4-10-14-8(11)2-1-3-9(14)15-16(10)21-13(7-19)12(6-18)20-15/h1-5H.
What are the key properties of 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile?
4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile has a molecular weight of 333.15 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile is sourced from PubChem (CID 66486828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).