3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile

C18N12 — CID 70451310

IUPAC3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
SMILESN#Cc1nc(C#N)c2c(n1)c1nc(C#N)nc(C#N)c1c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C18N12/c19-1-7-8(2-20)28-16-14-10(4-22)26-12(6-24)30-18(14)17-13(15(16)27-7)9(3-21)25-11(5-23)29-17
InChIKeyKESQMDJBISHDBP-UHFFFAOYSA-N
MW384.28 g/mol
LogP0.75
Rot. Bonds

About 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile

3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile (PubChem CID 70451310) has the molecular formula C18N12 and a molecular weight of 384.28 g/mol. Its IUPAC name is 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile.

Molecular Properties

Compound Name3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
PubChem CID70451310
Molecular FormulaC18N12
Molecular Weight384.28 g/mol
Exact Mass384.04
IUPAC Name3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
SMILESN#Cc1nc(C#N)c2c(n1)c1nc(C#N)nc(C#N)c1c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C18N12/c19-1-7-8(2-20)28-16-14-10(4-22)26-12(6-24)30-18(14)17-13(15(16)27-7)9(3-21)25-11(5-23)29-17
InChIKeyKESQMDJBISHDBP-UHFFFAOYSA-N
XLogP0.75
TPSA220.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile?
The IUPAC name of 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile (CID 70451310) is 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile.
What is the SMILES notation for 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile?
The canonical SMILES for 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile is N#Cc1nc(C#N)c2c(n1)c1nc(C#N)nc(C#N)c1c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile?
The InChIKey is KESQMDJBISHDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18N12/c19-1-7-8(2-20)28-16-14-10(4-22)26-12(6-24)30-18(14)17-13(15(16)27-7)9(3-21)25-11(5-23)29-17.
What are the key properties of 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile?
3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile has a molecular weight of 384.28 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile is sourced from PubChem (CID 70451310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).