3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine

C16H10N8 — CID 158587422

IUPAC3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine
SMILESc1ccc2c(c1)c1ccnnc1c1nnnnc21.c1cnccn1
InChIInChI=1S/C12H6N6.C4H4N2/c1-2-4-8-7(3-1)9-5-6-13-14-10(9)12-11(8)15-17-18-16-12;1-2-6-4-3-5-1/h1-6H;1-4H
InChIKeyHTZRBNWTOFSJAJ-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.99
Rot. Bonds

About 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine

3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine (PubChem CID 158587422) has the molecular formula C16H10N8 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine.

Molecular Properties

Compound Name3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine
PubChem CID158587422
Molecular FormulaC16H10N8
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine
SMILESc1ccc2c(c1)c1ccnnc1c1nnnnc21.c1cnccn1
InChIInChI=1S/C12H6N6.C4H4N2/c1-2-4-8-7(3-1)9-5-6-13-14-10(9)12-11(8)15-17-18-16-12;1-2-6-4-3-5-1/h1-6H;1-4H
InChIKeyHTZRBNWTOFSJAJ-UHFFFAOYSA-N
XLogP1.99
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine?
The IUPAC name of 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine (CID 158587422) is 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine.
What is the SMILES notation for 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine?
The canonical SMILES for 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine is c1ccc2c(c1)c1ccnnc1c1nnnnc21.c1cnccn1.
What is the InChIKey of 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine?
The InChIKey is HTZRBNWTOFSJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6.C4H4N2/c1-2-4-8-7(3-1)9-5-6-13-14-10(9)12-11(8)15-17-18-16-12;1-2-6-4-3-5-1/h1-6H;1-4H.
What are the key properties of 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine?
3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine has a molecular weight of 314.31 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine is sourced from PubChem (CID 158587422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).