6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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

C64H50N8O12 — CID 177472021

About 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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

6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 177472021) has the molecular formula C64H50N8O12 and a molecular weight of 1123.15 g/mol. Its IUPAC name is 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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: 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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: 177472021
• Molecular Formula: C64H50N8O12
• Molecular Weight: 1123.15 g/mol
• Exact Mass: 1122.35
• IUPAC Name: 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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: COc1ccc(OC)c(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6cc(OC)ccc6OC)cc52)-c2ccc(Oc5cc(OC)ccc5OC)cc2-4)c2ccc(Oc4cc(OC)ccc4OC)cc32)c1
• InChI: InChI=1S/C64H50N8O12/c1-73-33-13-21-49(77-5)53(29-33)81-37-9-17-41-45(25-37)61-65-57(41)70-62-47-27-39(83-55-31-35(75-3)15-23-51(55)79-7)11-19-43(47)59(67-62)72-64-48-28-40(84-56-32-36(76-4)16-24-52(56)80-8)12-20-44(48)60(68-64)71-63-46-26-38(10-18-42(46)58(66-63)69-61)82-54-30-34(74-2)14-22-50(54)78-6/h9-32H,1-8H3,(H2,65,66,67,68,69,70,71,72)
• InChIKey: VHHKSFQEJRXMBW-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 219.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.15
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 177472021) is 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 COc1ccc(OC)c(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6cc(OC)ccc6OC)cc52)-c2ccc(Oc5cc(OC)ccc5OC)cc2-4)c2ccc(Oc4cc(OC)ccc4OC)cc32)c1.

What is the InChIKey of 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 VHHKSFQEJRXMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N8O12/c1-73-33-13-21-49(77-5)53(29-33)81-37-9-17-41-45(25-37)61-65-57(41)70-62-47-27-39(83-55-31-35(75-3)15-23-51(55)79-7)11-19-43(47)59(67-62)72-64-48-28-40(84-56-32-36(76-4)16-24-52(56)80-8)12-20-44(48)60(68-64)71-63-46-26-38(10-18-42(46)58(66-63)69-61)82-54-30-34(74-2)14-22-50(54)78-6/h9-32H,1-8H3,(H2,65,66,67,68,69,70,71,72).

What are the key properties of 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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?

6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 1123.15 g/mol, XLogP of 14.11, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,24,33-tetrakis(2,5-dimethoxyphenoxy)-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 177472021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).