zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)

C105H106CoN16O8S3Si2Zn — CID 22835725

About zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)

zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+) (PubChem CID 22835725) has the molecular formula C105H106CoN16O8S3Si2Zn and a molecular weight of 1996.80 g/mol. Its IUPAC name is zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+).

Molecular Properties

• Compound Name: zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)
• PubChem CID: 22835725
• Molecular Formula: C105H106CoN16O8S3Si2Zn
• Molecular Weight: 1996.80 g/mol
• Exact Mass: 1993.57
• IUPAC Name: zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)
• SMILES: CCCS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)CCC)ccc41)-c1ccc(C#C/C(CO[Si](C)(C)C(C)(C)C)=C(/C#Cc4ccc5c(c4)-c4nc-5nc5[n-]c(nc6nc(nc7[n-]c(n4)c4cc(C(C)(C)C)ccc74)-c4ccc(C(C)(C)C)cc4-6)c4ccc(C(C)(C)C)cc54)CO[Si](C)(C)C(C)(C)C)cc1-3)c1ccc(S(=O)(=O)CCC)cc21.[Co+2].[Zn+2]
• InChI: InChI=1S/C105H106N16O8S3Si2.Co.Zn/c1-23-46-130(122,123)66-36-44-75-82(54-66)98-117-91(75)110-93-77-49-59(28-38-69(77)85(108-93)106-90-74-43-35-67(131(124,125)47-24-2)55-83(74)99(116-90)121-100-84-56-68(132(126,127)48-25-3)37-45-76(84)92(118-98)119-100)26-30-61(57-128-133(19,20)104(13,14)15)62(58-129-134(21,22)105(16,17)18)31-27-60-29-39-70-78(50-60)94-109-86(70)111-95-80-52-64(102(7,8)9)34-42-73(80)89(114-95)115-96-79-51-63(101(4,5)6)32-40-71(79)87(112-96)107-88-72-41-33-65(103(10,11)12)53-81(72)97(113-88)120-94;;/h28-29,32-45,49-56H,23-25,46-48,57-58H2,1-22H3;;/q-4;2*+2/b62-61+
• InChIKey: IDHAKJMHVUSTAF-QFRIQEQJSA-N
• XLogP: 21.75
• TPSA: 331.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.80
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)?

The IUPAC name of zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+) (CID 22835725) is zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+).

What is the SMILES notation for zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)?

The canonical SMILES for zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+) is CCCS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)CCC)ccc41)-c1ccc(C#C/C(CO[Si](C)(C)C(C)(C)C)=C(/C#Cc4ccc5c(c4)-c4nc-5nc5[n-]c(nc6nc(nc7[n-]c(n4)c4cc(C(C)(C)C)ccc74)-c4ccc(C(C)(C)C)cc4-6)c4ccc(C(C)(C)C)cc54)CO[Si](C)(C)C(C)(C)C)cc1-3)c1ccc(S(=O)(=O)CCC)cc21.[Co+2].[Zn+2].

What is the InChIKey of zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)?

The InChIKey is IDHAKJMHVUSTAF-QFRIQEQJSA-N. The full InChI is InChI=1S/C105H106N16O8S3Si2.Co.Zn/c1-23-46-130(122,123)66-36-44-75-82(54-66)98-117-91(75)110-93-77-49-59(28-38-69(77)85(108-93)106-90-74-43-35-67(131(124,125)47-24-2)55-83(74)99(116-90)121-100-84-56-68(132(126,127)48-25-3)37-45-76(84)92(118-98)119-100)26-30-61(57-128-133(19,20)104(13,14)15)62(58-129-134(21,22)105(16,17)18)31-27-60-29-39-70-78(50-60)94-109-86(70)111-95-80-52-64(102(7,8)9)34-42-73(80)89(114-95)115-96-79-51-63(101(4,5)6)32-40-71(79)87(112-96)107-88-72-41-33-65(103(10,11)12)53-81(72)97(113-88)120-94;;/h28-29,32-45,49-56H,23-25,46-48,57-58H2,1-22H3;;/q-4;2*+2/b62-61+;;.

What are the key properties of zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+)?

zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+) has a molecular weight of 1996.80 g/mol, XLogP of 21.75, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;tert-butyl-[(E)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(15,24,34-tritert-butyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)ethynyl]-5-[16,24,33-tris(propylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl]pent-2-en-4-ynoxy]-dimethylsilane;cobalt(2+) is sourced from PubChem (CID 22835725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).