4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine

C30H31N3O6 — CID 101472858

IUPAC4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C30H31N3O6/c1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29/h1-10,19-21H,11-18,22H2
InChIKeyJLUDVQWFTKYXDX-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.61
Rot. Bonds5

About 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine

4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine (PubChem CID 101472858) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine
PubChem CID101472858
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C30H31N3O6/c1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29/h1-10,19-21H,11-18,22H2
InChIKeyJLUDVQWFTKYXDX-UHFFFAOYSA-N
XLogP4.61
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine (CID 101472858) is 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine?
The InChIKey is JLUDVQWFTKYXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29/h1-10,19-21H,11-18,22H2.
What are the key properties of 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine?
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine has a molecular weight of 529.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 101472858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).