2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile

C26H30N2O8 — CID 3956324

IUPAC2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
SMILESN#Cc1ccc2c(c1)OCCOCCOCCOc1ccc(C#N)cc1OCCOCCOCCO2
InChIInChI=1S/C26H30N2O8/c27-19-21-1-3-23-25(17-21)35-15-11-31-8-6-30-10-14-34-24-4-2-22(20-28)18-26(24)36-16-12-32-7-5-29-9-13-33-23/h1-4,17-18H,5-16H2
InChIKeyQPOLQEWXIGLLNE-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.73
Rot. Bonds

About 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile

2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile (PubChem CID 3956324) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile.

Molecular Properties

Compound Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
PubChem CID3956324
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
SMILESN#Cc1ccc2c(c1)OCCOCCOCCOc1ccc(C#N)cc1OCCOCCOCCO2
InChIInChI=1S/C26H30N2O8/c27-19-21-1-3-23-25(17-21)35-15-11-31-8-6-30-10-14-34-24-4-2-22(20-28)18-26(24)36-16-12-32-7-5-29-9-13-33-23/h1-4,17-18H,5-16H2
InChIKeyQPOLQEWXIGLLNE-UHFFFAOYSA-N
XLogP2.73
TPSA121.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile?
The IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile (CID 3956324) is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile.
What is the SMILES notation for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile?
The canonical SMILES for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile is N#Cc1ccc2c(c1)OCCOCCOCCOc1ccc(C#N)cc1OCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile?
The InChIKey is QPOLQEWXIGLLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O8/c27-19-21-1-3-23-25(17-21)35-15-11-31-8-6-30-10-14-34-24-4-2-22(20-28)18-26(24)36-16-12-32-7-5-29-9-13-33-23/h1-4,17-18H,5-16H2.
What are the key properties of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile?
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile has a molecular weight of 498.53 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile is sourced from PubChem (CID 3956324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).