2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene

C13H19N5 — CID 67700695

IUPAC2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene
SMILESC1=CCCCC2CCCC(=NN=N/N=N\C=C1)C2
InChIInChI=1S/C13H19N5/c1-2-4-7-12-8-6-9-13(11-12)15-17-18-16-14-10-5-3-1/h1,3,5,10,12H,2,4,6-9,11H2/b3-1?,10-5?,15-13?,16-14-,18-17?
InChIKeyWUKHFITWVAAEFR-WUHAMPPTSA-N
MW245.33 g/mol
LogP4.61
Rot. Bonds

About 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene

2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene (PubChem CID 67700695) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene
PubChem CID67700695
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene
SMILESC1=CCCCC2CCCC(=NN=N/N=N\C=C1)C2
InChIInChI=1S/C13H19N5/c1-2-4-7-12-8-6-9-13(11-12)15-17-18-16-14-10-5-3-1/h1,3,5,10,12H,2,4,6-9,11H2/b3-1?,10-5?,15-13?,16-14-,18-17?
InChIKeyWUKHFITWVAAEFR-WUHAMPPTSA-N
XLogP4.61
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene?
The IUPAC name of 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene (CID 67700695) is 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene.
What is the SMILES notation for 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene?
The canonical SMILES for 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene is C1=CCCCC2CCCC(=NN=N/N=N\C=C1)C2.
What is the InChIKey of 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene?
The InChIKey is WUKHFITWVAAEFR-WUHAMPPTSA-N. The full InChI is InChI=1S/C13H19N5/c1-2-4-7-12-8-6-9-13(11-12)15-17-18-16-14-10-5-3-1/h1,3,5,10,12H,2,4,6-9,11H2/b3-1?,10-5?,15-13?,16-14-,18-17?.
What are the key properties of 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene?
2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene has a molecular weight of 245.33 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentazabicyclo[12.3.1]octadeca-1,3,5,7,9-pentaene is sourced from PubChem (CID 67700695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).