6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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

C84H58N8O8 — CID 177388979

About 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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(4-phenylmethoxyphenoxy)-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 177388979) has the molecular formula C84H58N8O8 and a molecular weight of 1307.44 g/mol. Its IUPAC name is 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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(4-phenylmethoxyphenoxy)-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: 177388979
• Molecular Formula: C84H58N8O8
• Molecular Weight: 1307.44 g/mol
• Exact Mass: 1306.44
• IUPAC Name: 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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: c1ccc(COc2ccc(Oc3ccc4c(c3)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccc(Oc7ccc(OCc8ccccc8)cc7)cc63)-c3ccc(Oc6ccc(OCc7ccccc7)cc6)cc3-5)c3ccc(Oc5ccc(OCc6ccccc6)cc5)cc43)cc2)cc1
• InChI: InChI=1S/C84H58N8O8/c1-5-13-53(14-6-1)49-93-57-21-29-61(30-22-57)97-65-37-41-69-73(45-65)81-85-77(69)90-82-75-47-67(99-63-33-25-59(26-34-63)95-51-55-17-9-3-10-18-55)39-43-71(75)79(87-82)92-84-76-48-68(100-64-35-27-60(28-36-64)96-52-56-19-11-4-12-20-56)40-44-72(76)80(88-84)91-83-74-46-66(38-42-70(74)78(86-83)89-81)98-62-31-23-58(24-32-62)94-50-54-15-7-2-8-16-54/h1-48H,49-52H2,(H2,85,86,87,88,89,90,91,92)
• InChIKey: BCMVANWNJNUWOE-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.44
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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(4-phenylmethoxyphenoxy)-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 177388979) is 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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(4-phenylmethoxyphenoxy)-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(4-phenylmethoxyphenoxy)-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 c1ccc(COc2ccc(Oc3ccc4c(c3)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccc(Oc7ccc(OCc8ccccc8)cc7)cc63)-c3ccc(Oc6ccc(OCc7ccccc7)cc6)cc3-5)c3ccc(Oc5ccc(OCc6ccccc6)cc5)cc43)cc2)cc1.

What is the InChIKey of 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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 BCMVANWNJNUWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H58N8O8/c1-5-13-53(14-6-1)49-93-57-21-29-61(30-22-57)97-65-37-41-69-73(45-65)81-85-77(69)90-82-75-47-67(99-63-33-25-59(26-34-63)95-51-55-17-9-3-10-18-55)39-43-71(75)79(87-82)92-84-76-48-68(100-64-35-27-60(28-36-64)96-52-56-19-11-4-12-20-56)40-44-72(76)80(88-84)91-83-74-46-66(38-42-70(74)78(86-83)89-81)98-62-31-23-58(24-32-62)94-50-54-15-7-2-8-16-54/h1-48H,49-52H2,(H2,85,86,87,88,89,90,91,92).

What are the key properties of 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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(4-phenylmethoxyphenoxy)-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 1307.44 g/mol, XLogP of 20.35, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,24,33-tetrakis(4-phenylmethoxyphenoxy)-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 177388979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).