6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C42H24N10O2 — CID 135528584

About 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135528584) has the molecular formula C42H24N10O2 and a molecular weight of 700.72 g/mol. Its IUPAC name is 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 135528584
• Molecular Formula: C42H24N10O2
• Molecular Weight: 700.72 g/mol
• Exact Mass: 700.21
• IUPAC Name: 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: c1cncc(Oc2cc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3cc2Oc2cccnc2)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)c1
• InChI: InChI=1S/C42H24N10O2/c1-2-12-26-25(11-1)35-45-36(26)47-38-28-14-4-6-16-30(28)40(49-38)51-42-32-20-34(54-24-10-8-18-44-22-24)33(53-23-9-7-17-43-21-23)19-31(32)41(52-42)50-39-29-15-5-3-13-27(29)37(46-35)48-39/h1-22H,(H2,45,46,47,48,49,50,51,52)
• InChIKey: OPNHZQQEBGYZKZ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 153.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.72
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135528584) is 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is c1cncc(Oc2cc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3cc2Oc2cccnc2)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)c1.

What is the InChIKey of 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is OPNHZQQEBGYZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N10O2/c1-2-12-26-25(11-1)35-45-36(26)47-38-28-14-4-6-16-30(28)40(49-38)51-42-32-20-34(54-24-10-8-18-44-22-24)33(53-23-9-7-17-43-21-23)19-31(32)41(52-42)50-39-29-15-5-3-13-27(29)37(46-35)48-39/h1-22H,(H2,45,46,47,48,49,50,51,52).

What are the key properties of 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 700.72 g/mol, XLogP of 9.24, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dipyridin-3-yloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135528584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).