2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene

C13H12N4+2 — CID 20784023

IUPAC2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene
SMILESC1=[N+]2CC[N+]3=Cc4cccn4C23n2cccc21
InChIInChI=1S/C13H12N4/c1-3-11-9-14-7-8-15-10-12-4-2-6-17(12)13(14,15)16(11)5-1/h1-6,9-10H,7-8H2/q+2
InChIKeyBZFJXJNXPHUZAP-UHFFFAOYSA-N
MW224.27 g/mol
LogP0.31
Rot. Bonds

About 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene

2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene (PubChem CID 20784023) has the molecular formula C13H12N4+2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene.

Molecular Properties

Compound Name2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene
PubChem CID20784023
Molecular FormulaC13H12N4+2
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene
SMILESC1=[N+]2CC[N+]3=Cc4cccn4C23n2cccc21
InChIInChI=1S/C13H12N4/c1-3-11-9-14-7-8-15-10-12-4-2-6-17(12)13(14,15)16(11)5-1/h1-6,9-10H,7-8H2/q+2
InChIKeyBZFJXJNXPHUZAP-UHFFFAOYSA-N
XLogP0.31
TPSA15.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
The IUPAC name of 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene (CID 20784023) is 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene.
What is the SMILES notation for 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
The canonical SMILES for 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene is C1=[N+]2CC[N+]3=Cc4cccn4C23n2cccc21.
What is the InChIKey of 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
The InChIKey is BZFJXJNXPHUZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-3-11-9-14-7-8-15-10-12-4-2-6-17(12)13(14,15)16(11)5-1/h1-6,9-10H,7-8H2/q+2.
What are the key properties of 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene has a molecular weight of 224.27 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene is sourced from PubChem (CID 20784023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).