5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

C94H142N8O6 — CID 137286392

About 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 137286392) has the molecular formula C94H142N8O6 and a molecular weight of 1480.22 g/mol. Its IUPAC name is 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
• PubChem CID: 137286392
• Molecular Formula: C94H142N8O6
• Molecular Weight: 1480.22 g/mol
• Exact Mass: 1479.11
• IUPAC Name: 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
• SMILES: CCCCCCCCc1ccc(CCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCC)ccc(CCCCCCCC)c41)-c1c(CCCCCCCC)ccc(CCCCCCCC)c1-3)c1c(CCCC(OC)(OC)OC)ccc(CCCC(OC)(OC)OC)c21
• InChI: InChI=1S/C94H142N8O6/c1-13-19-25-31-37-43-51-69-59-60-70(52-44-38-32-26-20-14-2)78-77(69)85-95-86(78)97-88-80-72(54-46-40-34-28-22-16-4)62-64-74(56-48-42-36-30-24-18-6)82(80)90(99-88)101-92-84-76(58-50-68-94(106-10,107-11)108-12)66-65-75(57-49-67-93(103-7,104-8)105-9)83(84)91(102-92)100-89-81-73(55-47-41-35-29-23-17-5)63-61-71(79(81)87(96-85)98-89)53-45-39-33-27-21-15-3/h59-66H,13-58,67-68H2,1-12H3,(H2,95,96,97,98,99,100,101,102)
• InChIKey: CZEYJAZCDKZTPJ-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 164.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 56
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.22
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The IUPAC name of 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 137286392) is 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

What is the SMILES notation for 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The canonical SMILES for 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is CCCCCCCCc1ccc(CCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCC)ccc(CCCCCCCC)c41)-c1c(CCCCCCCC)ccc(CCCCCCCC)c1-3)c1c(CCCC(OC)(OC)OC)ccc(CCCC(OC)(OC)OC)c21.

What is the InChIKey of 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The InChIKey is CZEYJAZCDKZTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H142N8O6/c1-13-19-25-31-37-43-51-69-59-60-70(52-44-38-32-26-20-14-2)78-77(69)85-95-86(78)97-88-80-72(54-46-40-34-28-22-16-4)62-64-74(56-48-42-36-30-24-18-6)82(80)90(99-88)101-92-84-76(58-50-68-94(106-10,107-11)108-12)66-65-75(57-49-67-93(103-7,104-8)105-9)83(84)91(102-92)100-89-81-73(55-47-41-35-29-23-17-5)63-61-71(79(81)87(96-85)98-89)53-45-39-33-27-21-15-3/h59-66H,13-58,67-68H2,1-12H3,(H2,95,96,97,98,99,100,101,102).

What are the key properties of 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 1480.22 g/mol, XLogP of 26.12, 56 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,14,17,32,35-hexaoctyl-23,26-bis(4,4,4-trimethoxybutyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 137286392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).