2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene

C13H8N4 — CID 137213827

IUPAC2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene
SMILESc1c[nH]c2cc3c(ccc4ccnc43)nc2n1
InChIInChI=1S/C13H8N4/c1-2-10-9(12-8(1)3-4-15-12)7-11-13(17-10)16-6-5-14-11/h1-7,14H
InChIKeyFWTVHSJBJLJWNR-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.66
Rot. Bonds

About 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene

2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene (PubChem CID 137213827) has the molecular formula C13H8N4 and a molecular weight of 220.24 g/mol. Its IUPAC name is 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene
PubChem CID137213827
Molecular FormulaC13H8N4
Molecular Weight220.24 g/mol
Exact Mass220.07
IUPAC Name2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene
SMILESc1c[nH]c2cc3c(ccc4ccnc43)nc2n1
InChIInChI=1S/C13H8N4/c1-2-10-9(12-8(1)3-4-15-12)7-11-13(17-10)16-6-5-14-11/h1-7,14H
InChIKeyFWTVHSJBJLJWNR-UHFFFAOYSA-N
XLogP2.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene?
The IUPAC name of 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene (CID 137213827) is 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene?
The canonical SMILES for 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene is c1c[nH]c2cc3c(ccc4ccnc43)nc2n1.
What is the InChIKey of 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene?
The InChIKey is FWTVHSJBJLJWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c1-2-10-9(12-8(1)3-4-15-12)7-11-13(17-10)16-6-5-14-11/h1-7,14H.
What are the key properties of 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene?
2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene has a molecular weight of 220.24 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,12-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 137213827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).