3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene

C13H9N5 — CID 136606784

IUPAC3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene
SMILESC1=CC2=c3nc[nH]c3=c3ccncc3=NC2N=C1
InChIInChI=1S/C13H9N5/c1-2-9-12-11(16-7-17-12)8-3-5-14-6-10(8)18-13(9)15-4-1/h1-7,13H,(H,16,17)
InChIKeyHASVWDMSNZEYEU-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.16
Rot. Bonds

About 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene

3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene (PubChem CID 136606784) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene.

Molecular Properties

Compound Name3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene
PubChem CID136606784
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene
SMILESC1=CC2=c3nc[nH]c3=c3ccncc3=NC2N=C1
InChIInChI=1S/C13H9N5/c1-2-9-12-11(16-7-17-12)8-3-5-14-6-10(8)18-13(9)15-4-1/h1-7,13H,(H,16,17)
InChIKeyHASVWDMSNZEYEU-UHFFFAOYSA-N
XLogP-0.16
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene?
The IUPAC name of 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene (CID 136606784) is 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene.
What is the SMILES notation for 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene?
The canonical SMILES for 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene is C1=CC2=c3nc[nH]c3=c3ccncc3=NC2N=C1.
What is the InChIKey of 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene?
The InChIKey is HASVWDMSNZEYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c1-2-9-12-11(16-7-17-12)8-3-5-14-6-10(8)18-13(9)15-4-1/h1-7,13H,(H,16,17).
What are the key properties of 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene?
3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene has a molecular weight of 235.25 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1,3,6,8,10,12,15,17-octaene is sourced from PubChem (CID 136606784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).