4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine

C46H47N3O9 — CID 51356087

IUPAC4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(OCc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C46H47N3O9/c1-2-10-44-43(9-1)54-27-23-50-19-20-52-25-29-56-45-16-11-35(31-46(45)57-30-26-53-22-21-51-24-28-55-44)34-58-38-14-12-36(13-15-38)37-32-41(39-7-3-5-17-47-39)49-42(33-37)40-8-4-6-18-48-40/h1-18,31-33H,19-30,34H2
InChIKeyRNIWNOXVOJVXJU-UHFFFAOYSA-N
MW785.89 g/mol
LogP7.75
Rot. Bonds6

About 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 51356087) has the molecular formula C46H47N3O9 and a molecular weight of 785.89 g/mol. Its IUPAC name is 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID51356087
Molecular FormulaC46H47N3O9
Molecular Weight785.89 g/mol
Exact Mass785.33
IUPAC Name4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(OCc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C46H47N3O9/c1-2-10-44-43(9-1)54-27-23-50-19-20-52-25-29-56-45-16-11-35(31-46(45)57-30-26-53-22-21-51-24-28-55-44)34-58-38-14-12-36(13-15-38)37-32-41(39-7-3-5-17-47-39)49-42(33-37)40-8-4-6-18-48-40/h1-18,31-33H,19-30,34H2
InChIKeyRNIWNOXVOJVXJU-UHFFFAOYSA-N
XLogP7.75
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.89
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine (CID 51356087) is 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(-c3ccc(OCc4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is RNIWNOXVOJVXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N3O9/c1-2-10-44-43(9-1)54-27-23-50-19-20-52-25-29-56-45-16-11-35(31-46(45)57-30-26-53-22-21-51-24-28-55-44)34-58-38-14-12-36(13-15-38)37-32-41(39-7-3-5-17-47-39)49-42(33-37)40-8-4-6-18-48-40/h1-18,31-33H,19-30,34H2.
What are the key properties of 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 785.89 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 51356087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).