zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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

C104H75Cl13N8O3Zn — CID 140781793

About zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 140781793) has the molecular formula C104H75Cl13N8O3Zn and a molecular weight of 2011.08 g/mol. Its IUPAC name is zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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: 140781793
• Molecular Formula: C104H75Cl13N8O3Zn
• Molecular Weight: 2011.08 g/mol
• Exact Mass: 2002.12
• IUPAC Name: zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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)(c1ccccc1)c1ccc(Oc2c(Cl)c(Cl)c3c(c2Cl)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(Cl)c(Cl)c(Cl)c(Cl)c52)-c2c(Cl)c(Cl)c(Oc5ccc(C(C)(C)c6ccccc6)cc5C(C)(C)c5ccccc5)c(Cl)c2-4)c2c(Cl)c(Oc4ccc(C(C)(C)c5ccccc5)cc4C(C)(C)c4ccccc4)c(Cl)c(Cl)c32)c(C(C)(C)c2ccccc2)c1.[Zn+2]
• InChI: InChI=1S/C104H75Cl13N8O3.Zn/c1-99(2,52-31-19-13-20-32-52)58-43-46-64(61(49-58)102(7,8)55-37-25-16-26-38-55)126-88-80(110)72-69(77(107)85(88)115)94-120-95-71-74(82(112)90(87(117)79(71)109)128-66-48-45-60(101(5,6)54-35-23-15-24-36-54)51-63(66)104(11,12)57-41-29-18-30-42-57)98(124-95)125-97-73-70(93(123-97)119-91-67-68(92(118-91)121-96(72)122-94)76(106)84(114)83(113)75(67)105)78(108)86(116)89(81(73)111)127-65-47-44-59(100(3,4)53-33-21-14-22-34-53)50-62(65)103(9,10)56-39-27-17-28-40-56;/h13-51H,1-12H3;/q-2;+2
• InChIKey: SLCMWTYZKWRALA-UHFFFAOYSA-N
• XLogP: 33.95
• TPSA: 133.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2011.08
LogP ≤ 5	33.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 140781793) is zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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)(c1ccccc1)c1ccc(Oc2c(Cl)c(Cl)c3c(c2Cl)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2c(Cl)c(Cl)c(Cl)c(Cl)c52)-c2c(Cl)c(Cl)c(Oc5ccc(C(C)(C)c6ccccc6)cc5C(C)(C)c5ccccc5)c(Cl)c2-4)c2c(Cl)c(Oc4ccc(C(C)(C)c5ccccc5)cc4C(C)(C)c4ccccc4)c(Cl)c(Cl)c32)c(C(C)(C)c2ccccc2)c1.[Zn+2].

What is the InChIKey of zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 SLCMWTYZKWRALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H75Cl13N8O3.Zn/c1-99(2,52-31-19-13-20-32-52)58-43-46-64(61(49-58)102(7,8)55-37-25-16-26-38-55)126-88-80(110)72-69(77(107)85(88)115)94-120-95-71-74(82(112)90(87(117)79(71)109)128-66-48-45-60(101(5,6)54-35-23-15-24-36-54)51-63(66)104(11,12)57-41-29-18-30-42-57)98(124-95)125-97-73-70(93(123-97)119-91-67-68(92(118-91)121-96(72)122-94)76(106)84(114)83(113)75(67)105)78(108)86(116)89(81(73)111)127-65-47-44-59(100(3,4)53-33-21-14-22-34-53)50-62(65)103(9,10)56-39-27-17-28-40-56;/h13-51H,1-12H3;/q-2;+2.

What are the key properties of zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 2011.08 g/mol, XLogP of 33.95, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 6,16,34-tris[2,4-bis(2-phenylpropan-2-yl)phenoxy]-5,7,8,14,15,17,23,24,25,26,32,33,35-tridecachloro-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 140781793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).