17-prop-1-ynyl-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

C20H3N11 — CID 144979746

IUPAC17-prop-1-ynyl-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
SMILESCC#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N
InChIInChI=1S/C20H3N11/c1-2-3-9-10(4-21)27-16-15(26-9)17-19(30-12(6-23)11(5-22)28-17)20-18(16)29-13(7-24)14(8-25)31-20/h1H3
InChIKeyDRPHTQIWEIANJR-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.25
Rot. Bonds

About 17-prop-1-ynyl-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-prop-1-ynyl-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 144979746) has the molecular formula C20H3N11 and a molecular weight of 397.32 g/mol. Its IUPAC name is 17-prop-1-ynyl-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-prop-1-ynyl-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 CID144979746
Molecular FormulaC20H3N11
Molecular Weight397.32 g/mol
Exact Mass397.06
IUPAC Name17-prop-1-ynyl-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
SMILESCC#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N
InChIInChI=1S/C20H3N11/c1-2-3-9-10(4-21)27-16-15(26-9)17-19(30-12(6-23)11(5-22)28-17)20-18(16)29-13(7-24)14(8-25)31-20/h1H3
InChIKeyDRPHTQIWEIANJR-UHFFFAOYSA-N
XLogP1.25
TPSA196.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 17-prop-1-ynyl-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-prop-1-ynyl-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-prop-1-ynyl-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 144979746) is 17-prop-1-ynyl-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-prop-1-ynyl-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-prop-1-ynyl-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 CC#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N.
What is the InChIKey of 17-prop-1-ynyl-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 DRPHTQIWEIANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H3N11/c1-2-3-9-10(4-21)27-16-15(26-9)17-19(30-12(6-23)11(5-22)28-17)20-18(16)29-13(7-24)14(8-25)31-20/h1H3.
What are the key properties of 17-prop-1-ynyl-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-prop-1-ynyl-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 397.32 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17-prop-1-ynyl-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 144979746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).