15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C44H36N8O — CID 135981166

About 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135981166) has the molecular formula C44H36N8O and a molecular weight of 692.83 g/mol. Its IUPAC name is 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 135981166
• Molecular Formula: C44H36N8O
• Molecular Weight: 692.83 g/mol
• Exact Mass: 692.30
• IUPAC Name: 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccc(OCCC45CC6CC(CC(C6)C4)C5)cc1-3)c1ccccc21
• InChI: InChI=1S/C44H36N8O/c1-2-8-29-28(7-1)36-45-37(29)47-39-32-11-5-6-12-33(32)41(49-39)51-43-35-20-27(53-16-15-44-21-24-17-25(22-44)19-26(18-24)23-44)13-14-34(35)42(52-43)50-40-31-10-4-3-9-30(31)38(46-36)48-40/h1-14,20,24-26H,15-19,21-23H2,(H2,45,46,47,48,49,50,51,52)
• InChIKey: OZYSPPUPICXIGG-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.83
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135981166) is 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccc(OCCC45CC6CC(CC(C6)C4)C5)cc1-3)c1ccccc21.

What is the InChIKey of 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is OZYSPPUPICXIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8O/c1-2-8-29-28(7-1)36-45-37(29)47-39-32-11-5-6-12-33(32)41(49-39)51-43-35-20-27(53-16-15-44-21-24-17-25(22-44)19-26(18-24)23-44)13-14-34(35)42(52-43)50-40-31-10-4-3-9-30(31)38(46-36)48-40/h1-14,20,24-26H,15-19,21-23H2,(H2,45,46,47,48,49,50,51,52).

What are the key properties of 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 692.83 g/mol, XLogP of 9.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(1-adamantyl)ethoxy]-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135981166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).