1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene

C8H8N6 — CID 91310817

IUPAC1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene
SMILESc1cncnncccncnnc1
InChIInChI=1S/C8H8N6/c1-3-9-7-14-12-6-2-4-10-8-13-11-5-1/h1-8H/b3-1+,4-2+,5-1-,6-2-,9-3+,9-7-,10-4+,10-8-,11-5+,12-6+,13-8-,13-11+,14-7-,14-12+
InChIKeyBSLNOCYBOIVXTI-PGIPLBTBSA-N
MW188.19 g/mol
LogP0.31
Rot. Bonds

About 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene

1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene (PubChem CID 91310817) has the molecular formula C8H8N6 and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene
PubChem CID91310817
Molecular FormulaC8H8N6
Molecular Weight188.19 g/mol
Exact Mass188.08
IUPAC Name1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene
SMILESc1cncnncccncnnc1
InChIInChI=1S/C8H8N6/c1-3-9-7-14-12-6-2-4-10-8-13-11-5-1/h1-8H/b3-1+,4-2+,5-1-,6-2-,9-3+,9-7-,10-4+,10-8-,11-5+,12-6+,13-8-,13-11+,14-7-,14-12+
InChIKeyBSLNOCYBOIVXTI-PGIPLBTBSA-N
XLogP0.31
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene (CID 91310817) is 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene is c1cncnncccncnnc1.
What is the InChIKey of 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is BSLNOCYBOIVXTI-PGIPLBTBSA-N. The full InChI is InChI=1S/C8H8N6/c1-3-9-7-14-12-6-2-4-10-8-13-11-5-1/h1-8H/b3-1+,4-2+,5-1-,6-2-,9-3+,9-7-,10-4+,10-8-,11-5+,12-6+,13-8-,13-11+,14-7-,14-12+.
What are the key properties of 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene?
1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 188.19 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,8,9,11-hexazacyclotetradeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 91310817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).