1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene

C6H4N6 — CID 45088661

IUPAC1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
SMILESc1cn2ncc3nncn3c2n1
InChIInChI=1S/C6H4N6/c1-2-12-6(7-1)11-4-8-10-5(11)3-9-12/h1-4H
InChIKeyIMKPETPCWDWSSP-UHFFFAOYSA-N
MW160.14 g/mol
LogP-0.23
Rot. Bonds

About 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene

1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene (PubChem CID 45088661) has the molecular formula C6H4N6 and a molecular weight of 160.14 g/mol. Its IUPAC name is 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene.

Molecular Properties

Compound Name1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
PubChem CID45088661
Molecular FormulaC6H4N6
Molecular Weight160.14 g/mol
Exact Mass160.05
IUPAC Name1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
SMILESc1cn2ncc3nncn3c2n1
InChIInChI=1S/C6H4N6/c1-2-12-6(7-1)11-4-8-10-5(11)3-9-12/h1-4H
InChIKeyIMKPETPCWDWSSP-UHFFFAOYSA-N
XLogP-0.23
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The IUPAC name of 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene (CID 45088661) is 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene.
What is the SMILES notation for 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The canonical SMILES for 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene is c1cn2ncc3nncn3c2n1.
What is the InChIKey of 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
The InChIKey is IMKPETPCWDWSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6/c1-2-12-6(7-1)11-4-8-10-5(11)3-9-12/h1-4H.
What are the key properties of 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene?
1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene has a molecular weight of 160.14 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene is sourced from PubChem (CID 45088661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).