3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene

C13H7N5 — CID 122642394

IUPAC3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
SMILESc1cnc2c(c1)c1nccnc1c1nccnc21
InChIInChI=1S/C13H7N5/c1-2-8-9(14-3-1)11-13(18-7-6-17-11)12-10(8)15-4-5-16-12/h1-7H
InChIKeyDCLKGFWTQIIWSJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.12
Rot. Bonds

About 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene

3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene (PubChem CID 122642394) has the molecular formula C13H7N5 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene.

Molecular Properties

Compound Name3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
PubChem CID122642394
Molecular FormulaC13H7N5
Molecular Weight233.23 g/mol
Exact Mass233.07
IUPAC Name3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
SMILESc1cnc2c(c1)c1nccnc1c1nccnc21
InChIInChI=1S/C13H7N5/c1-2-8-9(14-3-1)11-13(18-7-6-17-11)12-10(8)15-4-5-16-12/h1-7H
InChIKeyDCLKGFWTQIIWSJ-UHFFFAOYSA-N
XLogP2.12
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
The IUPAC name of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene (CID 122642394) is 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene.
What is the SMILES notation for 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
The canonical SMILES for 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene is c1cnc2c(c1)c1nccnc1c1nccnc21.
What is the InChIKey of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
The InChIKey is DCLKGFWTQIIWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5/c1-2-8-9(14-3-1)11-13(18-7-6-17-11)12-10(8)15-4-5-16-12/h1-7H.
What are the key properties of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene has a molecular weight of 233.23 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene is sourced from PubChem (CID 122642394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).