6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene

C68H89N7O4 — CID 177419165

About 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 177419165) has the molecular formula C68H89N7O4 and a molecular weight of 1068.50 g/mol. Its IUPAC name is 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 177419165
• Molecular Formula: C68H89N7O4
• Molecular Weight: 1068.50 g/mol
• Exact Mass: 1067.70
• IUPAC Name: 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: CCCCCCCCCCCCCCCc1c2nc(nc3[nH]c(nc4nc(nc5[nH]c1c1ccc(OCC(C)(C)C)cc51)-c1ccc(OCC(C)(C)C)cc1-4)c1ccc(OCC(C)(C)C)cc31)-c1ccc(OCC(C)(C)C)cc1-2
• InChI: InChI=1S/C68H89N7O4/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-52-57-48-32-28-45(77-41-66(5,6)7)37-54(48)62(69-57)72-60-50-34-30-47(79-43-68(11,12)13)39-56(50)64(73-60)75-61-51-35-31-46(78-42-67(8,9)10)38-55(51)63(74-61)71-59-49-33-29-44(76-40-65(2,3)4)36-53(49)58(52)70-59/h28-39H,14-27,40-43H2,1-13H3,(H2,69,70,71,72,73,74,75)
• InChIKey: BFGBISJWJQWVGA-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 132.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.50
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 177419165) is 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCCCCCCCCCCCCCCc1c2nc(nc3[nH]c(nc4nc(nc5[nH]c1c1ccc(OCC(C)(C)C)cc51)-c1ccc(OCC(C)(C)C)cc1-4)c1ccc(OCC(C)(C)C)cc31)-c1ccc(OCC(C)(C)C)cc1-2.

What is the InChIKey of 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is BFGBISJWJQWVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H89N7O4/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-52-57-48-32-28-45(77-41-66(5,6)7)37-54(48)62(69-57)72-60-50-34-30-47(79-43-68(11,12)13)39-56(50)64(73-60)75-61-51-35-31-46(78-42-67(8,9)10)38-55(51)63(74-61)71-59-49-33-29-44(76-40-65(2,3)4)36-53(49)58(52)70-59/h28-39H,14-27,40-43H2,1-13H3,(H2,69,70,71,72,73,74,75).

What are the key properties of 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1068.50 g/mol, XLogP of 18.81, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,24,33-tetrakis(2,2-dimethylpropoxy)-29-pentadecyl-2,11,20,37,38,39,40-heptazanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 177419165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).