zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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

C84H76Cl12N8O4Zn — CID 140775124

About zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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 140775124) has the molecular formula C84H76Cl12N8O4Zn and a molecular weight of 1752.41 g/mol. Its IUPAC name is zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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: 140775124
• Molecular Formula: C84H76Cl12N8O4Zn
• Molecular Weight: 1752.41 g/mol
• Exact Mass: 1744.15
• IUPAC Name: zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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: CC(C)(C)c1ccc(Oc2c(Cl)c(Cl)c3c(c2Cl)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(Cl)c(Cl)c(Oc6ccc(C(C)(C)C)cc6C(C)(C)C)c(Cl)c52)-c2c(Cl)c(Oc5ccc(C(C)(C)C)cc5C(C)(C)C)c(Cl)c(Cl)c2-4)c2c(Cl)c(Cl)c(Oc4ccccc4C(C)(C)C)c(Cl)c32)c(C(C)(C)C)c1.[Zn+2]
• InChI: InChI=1S/C84H76Cl12N8O4.Zn/c1-78(2,3)35-26-29-43(39(32-35)82(13,14)15)106-67-59(90)51-48(56(87)64(67)95)72-100-74-50-46(54(85)62(93)66(58(50)89)105-42-25-23-22-24-38(42)81(10,11)12)70(98-74)97-71-47-52(60(91)68(63(94)55(47)86)107-44-30-27-36(79(4,5)6)33-40(44)83(16,17)18)76(99-71)104-77-53-49(73(103-77)102-75(51)101-72)57(88)65(96)69(61(53)92)108-45-31-28-37(80(7,8)9)34-41(45)84(19,20)21;/h22-34H,1-21H3;/q-2;+2
• InChIKey: JHTFPRZRFGHIEK-UHFFFAOYSA-N
• XLogP: 30.22
• TPSA: 142.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1752.41
LogP ≤ 5	30.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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 140775124) is zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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 CC(C)(C)c1ccc(Oc2c(Cl)c(Cl)c3c(c2Cl)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(Cl)c(Cl)c(Oc6ccc(C(C)(C)C)cc6C(C)(C)C)c(Cl)c52)-c2c(Cl)c(Oc5ccc(C(C)(C)C)cc5C(C)(C)C)c(Cl)c(Cl)c2-4)c2c(Cl)c(Cl)c(Oc4ccccc4C(C)(C)C)c(Cl)c32)c(C(C)(C)C)c1.[Zn+2].

What is the InChIKey of zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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 JHTFPRZRFGHIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H76Cl12N8O4.Zn/c1-78(2,3)35-26-29-43(39(32-35)82(13,14)15)106-67-59(90)51-48(56(87)64(67)95)72-100-74-50-46(54(85)62(93)66(58(50)89)105-42-25-23-22-24-38(42)81(10,11)12)70(98-74)97-71-47-52(60(91)68(63(94)55(47)86)107-44-30-27-36(79(4,5)6)33-40(44)83(16,17)18)76(99-71)104-77-53-49(73(103-77)102-75(51)101-72)57(88)65(96)69(61(53)92)108-45-31-28-37(80(7,8)9)34-41(45)84(19,20)21;/h22-34H,1-21H3;/q-2;+2.

What are the key properties of zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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 1752.41 g/mol, XLogP of 30.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 6-(2-tert-butylphenoxy)-5,7,8,14,15,17,23,25,26,32,34,35-dodecachloro-16,24,33-tris(2,4-ditert-butylphenoxy)-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 140775124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).