3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene

C7H6N6 — CID 146037686

IUPAC3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene
SMILESC1=Nn2cnnc2-c2ccnn2C1
InChIInChI=1S/C7H6N6/c1-2-9-12-4-3-10-13-5-8-11-7(13)6(1)12/h1-3,5H,4H2
InChIKeyAREJSGRUENWQBT-UHFFFAOYSA-N
MW174.17 g/mol
LogP-0.01
Rot. Bonds

About 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene

3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene (PubChem CID 146037686) has the molecular formula C7H6N6 and a molecular weight of 174.17 g/mol. Its IUPAC name is 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene.

Molecular Properties

Compound Name3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene
PubChem CID146037686
Molecular FormulaC7H6N6
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Name3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene
SMILESC1=Nn2cnnc2-c2ccnn2C1
InChIInChI=1S/C7H6N6/c1-2-9-12-4-3-10-13-5-8-11-7(13)6(1)12/h1-3,5H,4H2
InChIKeyAREJSGRUENWQBT-UHFFFAOYSA-N
XLogP-0.01
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene?
The IUPAC name of 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene (CID 146037686) is 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene.
What is the SMILES notation for 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene?
The canonical SMILES for 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene is C1=Nn2cnnc2-c2ccnn2C1.
What is the InChIKey of 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene?
The InChIKey is AREJSGRUENWQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6/c1-2-9-12-4-3-10-13-5-8-11-7(13)6(1)12/h1-3,5H,4H2.
What are the key properties of 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene?
3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene has a molecular weight of 174.17 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,10,11-hexazatricyclo[8.3.0.02,6]trideca-1(13),2,4,7,11-pentaene is sourced from PubChem (CID 146037686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).