4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine

C56H54N6O10 — CID 102222010

IUPAC4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOc3cc(COc5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc3OCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C56H54N6O10/c1-5-17-57-45(9-1)49-35-43(36-50(61-49)46-10-2-6-18-58-46)71-39-41-13-15-53-55(33-41)69-31-27-65-23-24-66-28-32-70-56-34-42(14-16-54(56)68-30-26-64-22-21-63-25-29-67-53)40-72-44-37-51(47-11-3-7-19-59-47)62-52(38-44)48-12-4-8-20-60-48/h1-20,33-38H,21-32,39-40H2
InChIKeyFCBWVIRNUIWSDA-UHFFFAOYSA-N
MW971.08 g/mol
LogP9.18
Rot. Bonds10

About 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine

4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine (PubChem CID 102222010) has the molecular formula C56H54N6O10 and a molecular weight of 971.08 g/mol. Its IUPAC name is 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine
PubChem CID102222010
Molecular FormulaC56H54N6O10
Molecular Weight971.08 g/mol
Exact Mass970.39
IUPAC Name4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOc3cc(COc5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc3OCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C56H54N6O10/c1-5-17-57-45(9-1)49-35-43(36-50(61-49)46-10-2-6-18-58-46)71-39-41-13-15-53-55(33-41)69-31-27-65-23-24-66-28-32-70-56-34-42(14-16-54(56)68-30-26-64-22-21-63-25-29-67-53)40-72-44-37-51(47-11-3-7-19-59-47)62-52(38-44)48-12-4-8-20-60-48/h1-20,33-38H,21-32,39-40H2
InChIKeyFCBWVIRNUIWSDA-UHFFFAOYSA-N
XLogP9.18
TPSA169.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.08
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine (CID 102222010) is 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOc3cc(COc5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc3OCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine?
The InChIKey is FCBWVIRNUIWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N6O10/c1-5-17-57-45(9-1)49-35-43(36-50(61-49)46-10-2-6-18-58-46)71-39-41-13-15-53-55(33-41)69-31-27-65-23-24-66-28-32-70-56-34-42(14-16-54(56)68-30-26-64-22-21-63-25-29-67-53)40-72-44-37-51(47-11-3-7-19-59-47)62-52(38-44)48-12-4-8-20-60-48/h1-20,33-38H,21-32,39-40H2.
What are the key properties of 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine?
4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine has a molecular weight of 971.08 g/mol, XLogP of 9.18, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[31-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102222010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).