5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile

C24H14N8O — CID 67357943

IUPAC5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile
SMILESN#CCCOc1cc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1
InChIInChI=1S/C24H14N8O/c25-5-2-8-33-16-9-14(11-26)20(15(10-16)12-27)24-31-21-17-4-7-28-13-19(17)30-23-18(22(21)32-24)3-1-6-29-23/h1,3-4,6-7,9-10,13H,2,8H2,(H,29,30)(H,31,32)
InChIKeyXAAHMIRCCIHPCB-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.29
Rot. Bonds4

About 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile

5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile (PubChem CID 67357943) has the molecular formula C24H14N8O and a molecular weight of 430.43 g/mol. Its IUPAC name is 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile
PubChem CID67357943
Molecular FormulaC24H14N8O
Molecular Weight430.43 g/mol
Exact Mass430.13
IUPAC Name5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile
SMILESN#CCCOc1cc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1
InChIInChI=1S/C24H14N8O/c25-5-2-8-33-16-9-14(11-26)20(15(10-16)12-27)24-31-21-17-4-7-28-13-19(17)30-23-18(22(21)32-24)3-1-6-29-23/h1,3-4,6-7,9-10,13H,2,8H2,(H,29,30)(H,31,32)
InChIKeyXAAHMIRCCIHPCB-UHFFFAOYSA-N
XLogP4.29
TPSA147.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile (CID 67357943) is 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile is N#CCCOc1cc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1.
What is the InChIKey of 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile?
The InChIKey is XAAHMIRCCIHPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N8O/c25-5-2-8-33-16-9-14(11-26)20(15(10-16)12-27)24-31-21-17-4-7-28-13-19(17)30-23-18(22(21)32-24)3-1-6-29-23/h1,3-4,6-7,9-10,13H,2,8H2,(H,29,30)(H,31,32).
What are the key properties of 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile?
5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile has a molecular weight of 430.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 67357943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).