5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

C16H14N6 — CID 10924242

IUPAC5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILES[N-]=[N+]=Nc1cc2ccc1CCc1ccc(cc1N=[N+]=[N-])CC2
InChIInChI=1S/C16H14N6/c17-21-19-15-9-11-1-2-12-4-6-14(16(10-12)20-22-18)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2
InChIKeyVJYLLGUTHZEYFE-UHFFFAOYSA-N
MW290.33 g/mol
LogP5.45
Rot. Bonds2

About 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (PubChem CID 10924242) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.

Molecular Properties

Compound Name5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
PubChem CID10924242
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILES[N-]=[N+]=Nc1cc2ccc1CCc1ccc(cc1N=[N+]=[N-])CC2
InChIInChI=1S/C16H14N6/c17-21-19-15-9-11-1-2-12-4-6-14(16(10-12)20-22-18)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2
InChIKeyVJYLLGUTHZEYFE-UHFFFAOYSA-N
XLogP5.45
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The IUPAC name of 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (CID 10924242) is 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
What is the SMILES notation for 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The canonical SMILES for 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is [N-]=[N+]=Nc1cc2ccc1CCc1ccc(cc1N=[N+]=[N-])CC2.
What is the InChIKey of 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The InChIKey is VJYLLGUTHZEYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c17-21-19-15-9-11-1-2-12-4-6-14(16(10-12)20-22-18)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene has a molecular weight of 290.33 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-diazidotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is sourced from PubChem (CID 10924242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).