zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

C70H48Cl12N8O6Zn — CID 145179805

About zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (PubChem CID 145179805) has the molecular formula C70H48Cl12N8O6Zn and a molecular weight of 1588.03 g/mol. Its IUPAC name is zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
• PubChem CID: 145179805
• Molecular Formula: C70H48Cl12N8O6Zn
• Molecular Weight: 1588.03 g/mol
• Exact Mass: 1579.93
• IUPAC Name: zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
• SMILES: COc1cccc(OC)c1Oc1c(Cl)c(Cl)c2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1Cl)-c1c(Cl)c(Oc2ccccc2C(C)(C)C)c(Cl)c(Cl)c1-6)c1c(Cl)c(Oc2ccccc2C(C)(C)C)c(Cl)c(Cl)c51)-c1c(Cl)c(Oc2ccccc2C(C)(C)C)c(Cl)c(Cl)c1-4.[Zn+2]
• InChI: InChI=1S/C70H48Cl12N8O6.Zn/c1-68(2,3)27-19-12-15-22-30(27)93-56-47(75)39-35(43(71)51(56)79)60-83-61-38-42(50(78)59(54(82)46(38)74)96-55-33(91-10)25-18-26-34(55)92-11)67(85-61)90-66-41-37(45(73)53(81)58(49(41)77)95-32-24-17-14-21-29(32)70(7,8)9)63(89-66)88-65-40-36(62(87-65)86-64(39)84-60)44(72)52(80)57(48(40)76)94-31-23-16-13-20-28(31)69(4,5)6;/h12-26H,1-11H3;/q-2;+2
• InChIKey: YSJLPNIDBAQYCR-UHFFFAOYSA-N
• XLogP: 25.04
• TPSA: 160.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.03
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The IUPAC name of zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (CID 145179805) is zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

What is the SMILES notation for zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The canonical SMILES for zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is COc1cccc(OC)c1Oc1c(Cl)c(Cl)c2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1Cl)-c1c(Cl)c(Oc2ccccc2C(C)(C)C)c(Cl)c(Cl)c1-6)c1c(Cl)c(Oc2ccccc2C(C)(C)C)c(Cl)c(Cl)c51)-c1c(Cl)c(Oc2ccccc2C(C)(C)C)c(Cl)c(Cl)c1-4.[Zn+2].

What is the InChIKey of zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The InChIKey is YSJLPNIDBAQYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48Cl12N8O6.Zn/c1-68(2,3)27-19-12-15-22-30(27)93-56-47(75)39-35(43(71)51(56)79)60-83-61-38-42(50(78)59(54(82)46(38)74)96-55-33(91-10)25-18-26-34(55)92-11)67(85-61)90-66-41-37(45(73)53(81)58(49(41)77)95-32-24-17-14-21-29(32)70(7,8)9)63(89-66)88-65-40-36(62(87-65)86-64(39)84-60)44(72)52(80)57(48(40)76)94-31-23-16-13-20-28(31)69(4,5)6;/h12-26H,1-11H3;/q-2;+2.

What are the key properties of zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene has a molecular weight of 1588.03 g/mol, XLogP of 25.04, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 6,15,33-tris(2-tert-butylphenoxy)-5,7,8,14,16,17,23,24,26,32,34,35-dodecachloro-25-(2,6-dimethoxyphenoxy)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is sourced from PubChem (CID 145179805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).