2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C8H6N4 — CID 91665917

IUPAC2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESc1cnc2c(c1)[nH]c1nccn12
InChIInChI=1S/C8H6N4/c1-2-6-7(9-3-1)12-5-4-10-8(12)11-6/h1-5H,(H,10,11)
InChIKeyFKUCHJMSHVFBQV-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.21
Rot. Bonds

About 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 91665917) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID91665917
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESc1cnc2c(c1)[nH]c1nccn12
InChIInChI=1S/C8H6N4/c1-2-6-7(9-3-1)12-5-4-10-8(12)11-6/h1-5H,(H,10,11)
InChIKeyFKUCHJMSHVFBQV-UHFFFAOYSA-N
XLogP1.21
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 91665917) is 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is c1cnc2c(c1)[nH]c1nccn12.
What is the InChIKey of 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is FKUCHJMSHVFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-6-7(9-3-1)12-5-4-10-8(12)11-6/h1-5H,(H,10,11).
What are the key properties of 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 158.16 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 91665917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).