2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene

C9H9N5 — CID 173336705

IUPAC2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene
SMILESC1=c2cc([nH]c3ncnc(n3)[nH]2)CC1
InChIInChI=1S/C9H9N5/c1-2-6-4-7(3-1)13-9-11-5-10-8(12-6)14-9/h2,4-5H,1,3H2,(H2,10,11,12,13,14)
InChIKeyDJOXUEXVORPULX-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.25
Rot. Bonds

About 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene

2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene (PubChem CID 173336705) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene.

Molecular Properties

Compound Name2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene
PubChem CID173336705
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene
SMILESC1=c2cc([nH]c3ncnc(n3)[nH]2)CC1
InChIInChI=1S/C9H9N5/c1-2-6-4-7(3-1)13-9-11-5-10-8(12-6)14-9/h2,4-5H,1,3H2,(H2,10,11,12,13,14)
InChIKeyDJOXUEXVORPULX-UHFFFAOYSA-N
XLogP0.25
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene?
The IUPAC name of 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene (CID 173336705) is 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene.
What is the SMILES notation for 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene?
The canonical SMILES for 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene is C1=c2cc([nH]c3ncnc(n3)[nH]2)CC1.
What is the InChIKey of 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene?
The InChIKey is DJOXUEXVORPULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5/c1-2-6-4-7(3-1)13-9-11-5-10-8(12-6)14-9/h2,4-5H,1,3H2,(H2,10,11,12,13,14).
What are the key properties of 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene?
2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene has a molecular weight of 187.21 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8,14-pentazatricyclo[7.3.1.13,7]tetradeca-1(13),3(14),4,6,9-pentaene is sourced from PubChem (CID 173336705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).