2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

C12H9N5 — CID 44626289

IUPAC2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESc1ccc2c(c1)-c1ncnn1Cc1cncn1-2
InChIInChI=1S/C12H9N5/c1-2-4-11-10(3-1)12-14-7-15-17(12)6-9-5-13-8-16(9)11/h1-5,7-8H,6H2
InChIKeyAKRXCNKGZVHBKU-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.49
Rot. Bonds

About 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (PubChem CID 44626289) has the molecular formula C12H9N5 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.

Molecular Properties

Compound Name2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
PubChem CID44626289
Molecular FormulaC12H9N5
Molecular Weight223.24 g/mol
Exact Mass223.09
IUPAC Name2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESc1ccc2c(c1)-c1ncnn1Cc1cncn1-2
InChIInChI=1S/C12H9N5/c1-2-4-11-10(3-1)12-14-7-15-17(12)6-9-5-13-8-16(9)11/h1-5,7-8H,6H2
InChIKeyAKRXCNKGZVHBKU-UHFFFAOYSA-N
XLogP1.49
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The IUPAC name of 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (CID 44626289) is 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.
What is the SMILES notation for 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The canonical SMILES for 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is c1ccc2c(c1)-c1ncnn1Cc1cncn1-2.
What is the InChIKey of 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The InChIKey is AKRXCNKGZVHBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5/c1-2-4-11-10(3-1)12-14-7-15-17(12)6-9-5-13-8-16(9)11/h1-5,7-8H,6H2.
What are the key properties of 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene has a molecular weight of 223.24 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is sourced from PubChem (CID 44626289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).