2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol

C88H106N8O8 — CID 177462349

About 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 177462349) has the molecular formula C88H106N8O8 and a molecular weight of 1403.86 g/mol. Its IUPAC name is 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 177462349
• Molecular Formula: C88H106N8O8
• Molecular Weight: 1403.86 g/mol
• Exact Mass: 1402.81
• IUPAC Name: 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol
• SMILES: CCC(C)(C)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(C(C)(C)CC)cc6C(C)(C)CC)cc52)-c2ccc(OCCOCCOCCOCCO)cc2-4)c2ccc(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)cc32)c(C(C)(C)CC)c1
• InChI: InChI=1S/C88H106N8O8/c1-19-83(7,8)54-25-36-72(69(47-54)86(13,14)22-4)102-58-29-33-62-66(51-58)81-92-76(62)90-79-65-50-57(101-46-45-100-44-43-99-42-41-98-40-39-97)28-32-61(65)75(89-79)91-80-67-52-59(103-73-37-26-55(84(9,10)20-2)48-70(73)87(15,16)23-5)30-34-63(67)77(93-80)95-82-68-53-60(31-35-64(68)78(94-81)96-82)104-74-38-27-56(85(11,12)21-3)49-71(74)88(17,18)24-6/h25-38,47-53,97H,19-24,39-46H2,1-18H3,(H2,89,90,91,92,93,94,95,96)
• InChIKey: PMJDVEPMVRVXDK-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 193.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.86
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol (CID 177462349) is 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol is CCC(C)(C)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(C(C)(C)CC)cc6C(C)(C)CC)cc52)-c2ccc(OCCOCCOCCOCCO)cc2-4)c2ccc(Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)cc32)c(C(C)(C)CC)c1.

What is the InChIKey of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?

The InChIKey is PMJDVEPMVRVXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H106N8O8/c1-19-83(7,8)54-25-36-72(69(47-54)86(13,14)22-4)102-58-29-33-62-66(51-58)81-92-76(62)90-79-65-50-57(101-46-45-100-44-43-99-42-41-98-40-39-97)28-32-61(65)75(89-79)91-80-67-52-59(103-73-37-26-55(84(9,10)20-2)48-70(73)87(15,16)23-5)30-34-63(67)77(93-80)95-82-68-53-60(31-35-64(68)78(94-81)96-82)104-74-38-27-56(85(11,12)21-3)49-71(74)88(17,18)24-6/h25-38,47-53,97H,19-24,39-46H2,1-18H3,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 1403.86 g/mol, XLogP of 21.79, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yl)phenoxy]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 177462349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).