zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide

C104H112I8N16O8Zn — CID 25212280

About zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide

zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide (PubChem CID 25212280) has the molecular formula C104H112I8N16O8Zn and a molecular weight of 2794.77 g/mol. Its IUPAC name is zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide.

Molecular Properties

• Compound Name: zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide
• PubChem CID: 25212280
• Molecular Formula: C104H112I8N16O8Zn
• Molecular Weight: 2794.77 g/mol
• Exact Mass: 2792.05
• IUPAC Name: zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide
• SMILES: C[N+](C)(C)c1cccc(Oc2cc3c(cc2Oc2cccc([N+](C)(C)C)c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(Oc6cccc([N+](C)(C)C)c6)c(Oc6cccc([N+](C)(C)C)c6)cc52)-c2cc(Oc5cccc([N+](C)(C)C)c5)c(Oc5cccc([N+](C)(C)C)c5)cc2-4)c2cc(Oc4cccc([N+](C)(C)C)c4)c(Oc4cccc([N+](C)(C)C)c4)cc32)c1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Zn+2]
• InChI: InChI=1S/C104H112N16O8.8HI.Zn/c1-113(2,3)65-33-25-41-73(49-65)121-89-57-81-82(58-90(89)122-74-42-26-34-66(50-74)114(4,5)6)98-105-97(81)109-99-83-59-91(123-75-43-27-35-67(51-75)115(7,8)9)92(124-76-44-28-36-68(52-76)116(10,11)12)60-84(83)101(106-99)111-103-87-63-95(127-79-47-31-39-71(55-79)119(19,20)21)96(128-80-48-32-40-72(56-80)120(22,23)24)64-88(87)104(108-103)112-102-86-62-94(126-78-46-30-38-70(54-78)118(16,17)18)93(61-85(86)100(107-102)110-98)125-77-45-29-37-69(53-77)117(13,14)15;;;;;;;;;/h25-64H,1-24H3;8*1H;/q+6;;;;;;;;;+2/p-8
• InChIKey: LEESNBHSCXXASD-UHFFFAOYSA-F
• XLogP: -1.93
• TPSA: 179.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2794.77
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

The IUPAC name of zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide (CID 25212280) is zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide.

What is the SMILES notation for zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

The canonical SMILES for zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide is C[N+](C)(C)c1cccc(Oc2cc3c(cc2Oc2cccc([N+](C)(C)C)c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(Oc6cccc([N+](C)(C)C)c6)c(Oc6cccc([N+](C)(C)C)c6)cc52)-c2cc(Oc5cccc([N+](C)(C)C)c5)c(Oc5cccc([N+](C)(C)C)c5)cc2-4)c2cc(Oc4cccc([N+](C)(C)C)c4)c(Oc4cccc([N+](C)(C)C)c4)cc32)c1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Zn+2].

What is the InChIKey of zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

The InChIKey is LEESNBHSCXXASD-UHFFFAOYSA-F. The full InChI is InChI=1S/C104H112N16O8.8HI.Zn/c1-113(2,3)65-33-25-41-73(49-65)121-89-57-81-82(58-90(89)122-74-42-26-34-66(50-74)114(4,5)6)98-105-97(81)109-99-83-59-91(123-75-43-27-35-67(51-75)115(7,8)9)92(124-76-44-28-36-68(52-76)116(10,11)12)60-84(83)101(106-99)111-103-87-63-95(127-79-47-31-39-71(55-79)119(19,20)21)96(128-80-48-32-40-72(56-80)120(22,23)24)64-88(87)104(108-103)112-102-86-62-94(126-78-46-30-38-70(54-78)118(16,17)18)93(61-85(86)100(107-102)110-98)125-77-45-29-37-69(53-77)117(13,14)15;;;;;;;;;/h25-64H,1-24H3;8*1H;/q+6;;;;;;;;;+2/p-8.

What are the key properties of zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide has a molecular weight of 2794.77 g/mol, XLogP of -1.93, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide is sourced from PubChem (CID 25212280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).