zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene

C50H36N8O2Zn — CID 10533563

About zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene

zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene (PubChem CID 10533563) has the molecular formula C50H36N8O2Zn and a molecular weight of 846.28 g/mol. Its IUPAC name is zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene.

Molecular Properties

• Compound Name: zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene
• PubChem CID: 10533563
• Molecular Formula: C50H36N8O2Zn
• Molecular Weight: 846.28 g/mol
• Exact Mass: 844.23
• IUPAC Name: zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene
• SMILES: Cc1ccc(C)c(COc2cc3c(cc2OCc2cc(C)ccc2C)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)c1.[Zn+2]
• InChI: InChI=1S/C50H36N8O2.Zn/c1-27-17-19-29(3)31(21-27)25-59-41-23-39-40(24-42(41)60-26-32-22-28(2)18-20-30(32)4)50-57-48-38-16-10-8-14-36(38)46(55-48)53-44-34-12-6-5-11-33(34)43(51-44)52-45-35-13-7-9-15-37(35)47(54-45)56-49(39)58-50;/h5-24H,25-26H2,1-4H3;/q-2;+2
• InChIKey: UZMNFIFDIFXYGF-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 124.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.28
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene?

The IUPAC name of zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene (CID 10533563) is zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene.

What is the SMILES notation for zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene?

The canonical SMILES for zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene is Cc1ccc(C)c(COc2cc3c(cc2OCc2cc(C)ccc2C)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)c1.[Zn+2].

What is the InChIKey of zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene?

The InChIKey is UZMNFIFDIFXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N8O2.Zn/c1-27-17-19-29(3)31(21-27)25-59-41-23-39-40(24-42(41)60-26-32-22-28(2)18-20-30(32)4)50-57-48-38-16-10-8-14-36(38)46(55-48)53-44-34-12-6-5-11-33(34)43(51-44)52-45-35-13-7-9-15-37(35)47(54-45)56-49(39)58-50;/h5-24H,25-26H2,1-4H3;/q-2;+2.

What are the key properties of zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene?

zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene has a molecular weight of 846.28 g/mol, XLogP of 10.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 15,16-bis[(2,5-dimethylphenyl)methoxy]-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-nonadecaene is sourced from PubChem (CID 10533563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).