zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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

C56H42N12O4Zn+6 — CID 135955011

About zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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

zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 135955011) has the molecular formula C56H42N12O4Zn+6 and a molecular weight of 1012.42 g/mol. Its IUPAC name is zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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: zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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: 135955011
• Molecular Formula: C56H42N12O4Zn+6
• Molecular Weight: 1012.42 g/mol
• Exact Mass: 1010.27
• IUPAC Name: zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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: C[n+]1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6cc[n+](C)cc6)cc52)-c2ccc(Oc5cc[n+](C)cc5)cc2-4)c2ccc(Oc4cc[n+](C)cc4)cc32)cc1.[Zn+2]
• InChI: InChI=1S/C56H42N12O4.Zn/c1-65-21-13-33(14-22-65)69-37-5-9-41-45(29-37)53-57-49(41)62-54-47-31-39(71-35-17-25-67(3)26-18-35)7-11-43(47)51(59-54)64-56-48-32-40(72-36-19-27-68(4)28-20-36)8-12-44(48)52(60-56)63-55-46-30-38(6-10-42(46)50(58-55)61-53)70-34-15-23-66(2)24-16-34;/h5-32H,1-4H3,(H2,57,58,59,60,61,62,63,64);/q+4;+2
• InChIKey: FGASKXYNCMQWTO-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 161.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.42
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 135955011) is zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 C[n+]1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6cc[n+](C)cc6)cc52)-c2ccc(Oc5cc[n+](C)cc5)cc2-4)c2ccc(Oc4cc[n+](C)cc4)cc32)cc1.[Zn+2].

What is the InChIKey of zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 FGASKXYNCMQWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N12O4.Zn/c1-65-21-13-33(14-22-65)69-37-5-9-41-45(29-37)53-57-49(41)62-54-47-31-39(71-35-17-25-67(3)26-18-35)7-11-43(47)51(59-54)64-56-48-32-40(72-36-19-27-68(4)28-20-36)8-12-44(48)52(60-56)63-55-46-30-38(6-10-42(46)50(58-55)61-53)70-34-15-23-66(2)24-16-34;/h5-32H,1-4H3,(H2,57,58,59,60,61,62,63,64);/q+4;+2.

What are the key properties of zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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?

zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 1012.42 g/mol, XLogP of 9.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 6,15,24,33-tetrakis[(1-methylpyridin-1-ium-4-yl)oxy]-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 135955011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).