9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine

C13H9N5 — CID 878844

IUPAC9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine
SMILESNc1[nH]nc2ncc3cc4ccccc4nc3c12
InChIInChI=1S/C13H9N5/c14-12-10-11-8(6-15-13(10)18-17-12)5-7-3-1-2-4-9(7)16-11/h1-6H,(H3,14,15,17,18)
InChIKeyQGZFKVBYBREHFD-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.24
Rot. Bonds

About 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine

9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine (PubChem CID 878844) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine.

Molecular Properties

Compound Name9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine
PubChem CID878844
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine
SMILESNc1[nH]nc2ncc3cc4ccccc4nc3c12
InChIInChI=1S/C13H9N5/c14-12-10-11-8(6-15-13(10)18-17-12)5-7-3-1-2-4-9(7)16-11/h1-6H,(H3,14,15,17,18)
InChIKeyQGZFKVBYBREHFD-UHFFFAOYSA-N
XLogP2.24
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine?
The IUPAC name of 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine (CID 878844) is 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine.
What is the SMILES notation for 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine?
The canonical SMILES for 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine is Nc1[nH]nc2ncc3cc4ccccc4nc3c12.
What is the InChIKey of 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine?
The InChIKey is QGZFKVBYBREHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c14-12-10-11-8(6-15-13(10)18-17-12)5-7-3-1-2-4-9(7)16-11/h1-6H,(H3,14,15,17,18).
What are the key properties of 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine?
9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine has a molecular weight of 235.25 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14,16-octaen-12-amine is sourced from PubChem (CID 878844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).