2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene

C13H8N4 — CID 5357496

IUPAC2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
SMILESc1cnc2nc3[nH]c4ccccc4c3nc2c1
InChIInChI=1S/C13H8N4/c1-2-5-9-8(4-1)11-13(16-9)17-12-10(15-11)6-3-7-14-12/h1-7H,(H,14,16,17)
InChIKeyKRJWJQRAQSHZCW-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.66
Rot. Bonds

About 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene

2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene (PubChem CID 5357496) has the molecular formula C13H8N4 and a molecular weight of 220.24 g/mol. Its IUPAC name is 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
PubChem CID5357496
Molecular FormulaC13H8N4
Molecular Weight220.24 g/mol
Exact Mass220.07
IUPAC Name2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
SMILESc1cnc2nc3[nH]c4ccccc4c3nc2c1
InChIInChI=1S/C13H8N4/c1-2-5-9-8(4-1)11-13(16-9)17-12-10(15-11)6-3-7-14-12/h1-7H,(H,14,16,17)
InChIKeyKRJWJQRAQSHZCW-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

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Frequently Asked Questions

What is the IUPAC name of 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The IUPAC name of 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene (CID 5357496) is 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene.
What is the SMILES notation for 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The canonical SMILES for 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene is c1cnc2nc3[nH]c4ccccc4c3nc2c1.
What is the InChIKey of 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The InChIKey is KRJWJQRAQSHZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c1-2-5-9-8(4-1)11-13(16-9)17-12-10(15-11)6-3-7-14-12/h1-7H,(H,14,16,17).
What are the key properties of 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-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 2,4,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene is sourced from PubChem (CID 5357496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).