6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C80H82N8 — CID 10510545

About 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 10510545) has the molecular formula C80H82N8 and a molecular weight of 1155.59 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 10510545
• Molecular Formula: C80H82N8
• Molecular Weight: 1155.59 g/mol
• Exact Mass: 1154.67
• IUPAC Name: 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: CC(C)(C)C#Cc1cc2c(cc1C#CC(C)(C)C)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc41)c1cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc31)-c1cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc1-2
• InChI: InChI=1S/C80H82N8/c1-73(2,3)33-25-49-41-57-58(42-50(49)26-34-74(4,5)6)66-81-65(57)85-67-59-43-51(27-35-75(7,8)9)52(28-36-76(10,11)12)44-60(59)69(82-67)87-71-63-47-55(31-39-79(19,20)21)56(32-40-80(22,23)24)48-64(63)72(84-71)88-70-62-46-54(30-38-78(16,17)18)53(29-37-77(13,14)15)45-61(62)68(83-70)86-66/h41-48H,1-24H3,(H2,81,82,83,84,85,86,87,88)
• InChIKey: UFHFSCFFBSANJF-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.59
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 10510545) is 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CC(C)(C)C#Cc1cc2c(cc1C#CC(C)(C)C)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc41)c1cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc31)-c1cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc1-2.

What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is UFHFSCFFBSANJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H82N8/c1-73(2,3)33-25-49-41-57-58(42-50(49)26-34-74(4,5)6)66-81-65(57)85-67-59-43-51(27-35-75(7,8)9)52(28-36-76(10,11)12)44-60(59)69(82-67)87-71-63-47-55(31-39-79(19,20)21)56(32-40-80(22,23)24)48-64(63)72(84-71)88-70-62-46-54(30-38-78(16,17)18)53(29-37-77(13,14)15)45-61(62)68(83-70)86-66/h41-48H,1-24H3,(H2,81,82,83,84,85,86,87,88).

What are the key properties of 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1155.59 g/mol, XLogP of 18.05, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-1-ynyl)-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),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 10510545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).