11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile

C20H11N11 — CID 123140986

IUPAC11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile
SMILESCCC1c2c(c3nc(N)c(C#N)nc3c3nc(C#N)c(C#N)nc23)NC(C#N)C1C#N
InChIInChI=1S/C20H11N11/c1-2-8-9(3-21)10(4-22)27-16-14(8)15-17(29-12(6-24)11(5-23)28-15)19-18(16)31-20(26)13(7-25)30-19/h8-10,27H,2H2,1H3,(H2,26,31)
InChIKeyIFPFMHISJSUCEN-UHFFFAOYSA-N
MW405.39 g/mol
LogP1.72
Rot. Bonds1

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

11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile (PubChem CID 123140986) has the molecular formula C20H11N11 and a molecular weight of 405.39 g/mol. Its IUPAC name is 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile.

Molecular Properties

Compound Name11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile
PubChem CID123140986
Molecular FormulaC20H11N11
Molecular Weight405.39 g/mol
Exact Mass405.12
IUPAC Name11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile
SMILESCCC1c2c(c3nc(N)c(C#N)nc3c3nc(C#N)c(C#N)nc23)NC(C#N)C1C#N
InChIInChI=1S/C20H11N11/c1-2-8-9(3-21)10(4-22)27-16-14(8)15-17(29-12(6-24)11(5-23)28-15)19-18(16)31-20(26)13(7-25)30-19/h8-10,27H,2H2,1H3,(H2,26,31)
InChIKeyIFPFMHISJSUCEN-UHFFFAOYSA-N
XLogP1.72
TPSA208.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile?
The IUPAC name of 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile (CID 123140986) is 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile.
What is the SMILES notation for 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile?
The canonical SMILES for 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile is CCC1c2c(c3nc(N)c(C#N)nc3c3nc(C#N)c(C#N)nc23)NC(C#N)C1C#N.
What is the InChIKey of 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile?
The InChIKey is IFPFMHISJSUCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N11/c1-2-8-9(3-21)10(4-22)27-16-14(8)15-17(29-12(6-24)11(5-23)28-15)19-18(16)31-20(26)13(7-25)30-19/h8-10,27H,2H2,1H3,(H2,26,31).
What are the key properties of 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile?
11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile has a molecular weight of 405.39 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-18-ethyl-3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12-heptaene-4,5,10,16,17-pentacarbonitrile is sourced from PubChem (CID 123140986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).