3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene

C8H5N5 — CID 91196695

IUPAC3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene
SMILESc1ncc2c(n1)ncn1ccnc21
InChIInChI=1S/C8H5N5/c1-2-13-5-12-7-6(8(13)10-1)3-9-4-11-7/h1-5H
InChIKeyFHKWEBJFQQFIRZ-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.67
Rot. Bonds

About 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene

3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene (PubChem CID 91196695) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene.

Molecular Properties

Compound Name3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene
PubChem CID91196695
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene
SMILESc1ncc2c(n1)ncn1ccnc21
InChIInChI=1S/C8H5N5/c1-2-13-5-12-7-6(8(13)10-1)3-9-4-11-7/h1-5H
InChIKeyFHKWEBJFQQFIRZ-UHFFFAOYSA-N
XLogP0.67
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene?
The IUPAC name of 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene (CID 91196695) is 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene.
What is the SMILES notation for 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene?
The canonical SMILES for 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene is c1ncc2c(n1)ncn1ccnc21.
What is the InChIKey of 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene?
The InChIKey is FHKWEBJFQQFIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c1-2-13-5-12-7-6(8(13)10-1)3-9-4-11-7/h1-5H.
What are the key properties of 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene?
3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene has a molecular weight of 171.16 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaene is sourced from PubChem (CID 91196695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).