36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione

About 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione

36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione (PubChem CID 102340443) has the molecular formula C39H47N5O10 and a molecular weight of 745.83 g/mol. Its IUPAC name is 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione.

Molecular Properties

Compound Name	36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione
PubChem CID	102340443
Molecular Formula	C39H47N5O10
Molecular Weight	745.83 g/mol
Exact Mass	745.33
IUPAC Name	36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione
SMILES	O=C1NCCOCCOCCOCCOc2cc(-c3ccncc3)c(cc2-c2ccncc2)OCCOCCOCCOCCNC(=O)c2cccc1n2
InChI	InChI=1S/C39H47N5O10/c45-38-34-2-1-3-35(44-34)39(46)43-13-15-48-17-19-50-21-23-52-25-27-54-37-29-32(30-4-8-40-9-5-30)36(28-33(37)31-6-10-41-11-7-31)53-26-24-51-22-20-49-18-16-47-14-12-42-38/h1-11,28-29H,12-27H2,(H,42,45)(H,43,46)
InChIKey	ASSZHAOAAKQMNM-UHFFFAOYSA-N
XLogP	3.24
TPSA	170.71 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	2
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.83
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione?

The IUPAC name of 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione (CID 102340443) is 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione.

What is the SMILES notation for 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione?

The canonical SMILES for 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione is O=C1NCCOCCOCCOCCOc2cc(-c3ccncc3)c(cc2-c2ccncc2)OCCOCCOCCOCCNC(=O)c2cccc1n2.

What is the InChIKey of 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione?

The InChIKey is ASSZHAOAAKQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O10/c45-38-34-2-1-3-35(44-34)39(46)43-13-15-48-17-19-50-21-23-52-25-27-54-37-29-32(30-4-8-40-9-5-30)36(28-33(37)31-6-10-41-11-7-31)53-26-24-51-22-20-49-18-16-47-14-12-42-38/h1-11,28-29H,12-27H2,(H,42,45)(H,43,46).

What are the key properties of 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione?

36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione has a molecular weight of 745.83 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 36,38-dipyridin-4-yl-2,5,8,11,25,28,31,34-octaoxa-14,22,40-triazatricyclo[33.2.2.116,20]tetraconta-1(37),16,18,20(40),35,38-hexaene-15,21-dione is sourced from PubChem (CID 102340443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).