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

C18H2N12 — CID 89198907

IUPAC17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile
SMILES[H]/N=C/c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N
InChIInChI=1S/C18H2N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18/h1,19H/b19-1+
InChIKeyRENOKPVZFZXZDY-JUJPLLAASA-N
MW386.30 g/mol
LogP0.87
Rot. Bonds1

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

17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile (PubChem CID 89198907) has the molecular formula C18H2N12 and a molecular weight of 386.30 g/mol. Its IUPAC name is 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile.

Molecular Properties

Compound Name17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile
PubChem CID89198907
Molecular FormulaC18H2N12
Molecular Weight386.30 g/mol
Exact Mass386.05
IUPAC Name17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile
SMILES[H]/N=C/c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N
InChIInChI=1S/C18H2N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18/h1,19H/b19-1+
InChIKeyRENOKPVZFZXZDY-JUJPLLAASA-N
XLogP0.87
TPSA220.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile?
The IUPAC name of 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile (CID 89198907) is 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile.
What is the SMILES notation for 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile?
The canonical SMILES for 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile is [H]/N=C/c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N.
What is the InChIKey of 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile?
The InChIKey is RENOKPVZFZXZDY-JUJPLLAASA-N. The full InChI is InChI=1S/C18H2N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18/h1,19H/b19-1+.
What are the key properties of 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile?
17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile has a molecular weight of 386.30 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile is sourced from PubChem (CID 89198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).