5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene

C64H82N8 — CID 137286322

About 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene

5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 137286322) has the molecular formula C64H82N8 and a molecular weight of 963.42 g/mol. Its IUPAC name is 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 137286322
• Molecular Formula: C64H82N8
• Molecular Weight: 963.42 g/mol
• Exact Mass: 962.67
• IUPAC Name: 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: CC(C)(C)c1cc2c(c(C(C)(C)C)c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(C)(C)C)cc(C(C)(C)C)c41)-c1c-3cc(C(C)(C)C)cc1C(C)(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c21
• InChI: InChI=1S/C64H82N8/c1-57(2,3)33-25-37-45(41(29-33)61(13,14)15)53-66-49(37)65-50-38-26-34(58(4,5)6)31-43(63(19,20)21)47(38)55(67-50)72-56-48-40(28-36(60(10,11)12)32-44(48)64(22,23)24)52(71-56)70-54-46-39(51(68-53)69-54)27-35(59(7,8)9)30-42(46)62(16,17)18/h25-32H,1-24H3,(H2,65,66,67,68,69,70,71,72)
• InChIKey: ANVGBVIEDAFSAN-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.42
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 137286322) is 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(C)(C)C)cc(C(C)(C)C)c41)-c1c-3cc(C(C)(C)C)cc1C(C)(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c21.

What is the InChIKey of 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is ANVGBVIEDAFSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N8/c1-57(2,3)33-25-37-45(41(29-33)61(13,14)15)53-66-49(37)65-50-38-26-34(58(4,5)6)31-43(63(19,20)21)47(38)55(67-50)72-56-48-40(28-36(60(10,11)12)32-44(48)64(22,23)24)52(71-56)70-54-46-39(51(68-53)69-54)27-35(59(7,8)9)30-42(46)62(16,17)18/h25-32H,1-24H3,(H2,65,66,67,68,69,70,71,72).

What are the key properties of 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene?

5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 963.42 g/mol, XLogP of 17.25, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,14,16,23,25,33,35-octatert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 137286322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).