zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate

C64H48N4O8Zn — CID 139255717

IUPACzinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccc(C)cc2)c2ccc([n-]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3ccc([n-]3)c1-c1ccc(C)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2.[Zn+2]
InChIInChI=1S/C64H50N4O8.Zn/c1-33-9-17-37(18-10-33)53-49-25-26-50(65-49)54(38-19-11-34(2)12-20-38)59-43-31-47(63(71)75-7)48(64(72)76-8)32-44(43)60(68-59)56(40-23-15-36(4)16-24-40)52-28-27-51(66-52)55(39-21-13-35(3)14-22-39)58-42-30-46(62(70)74-6)45(61(69)73-5)29-41(42)57(53)67-58;/h9-32H,1-8H3,(H2,65,66,67,68,69,70,71,72);/q;+2/p-2/b53-49-,54-50-,55-51-,56-52-,57-53-,58-55-,59-54-,60-56-;
InChIKeyCPVHIFURDYSEGI-OLESOLARSA-L
MW1066.50 g/mol
LogP13.29
Rot. Bonds8

About zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate

zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate (PubChem CID 139255717) has the molecular formula C64H48N4O8Zn and a molecular weight of 1066.50 g/mol. Its IUPAC name is zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate.

Molecular Properties

Compound Namezinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate
PubChem CID139255717
Molecular FormulaC64H48N4O8Zn
Molecular Weight1066.50 g/mol
Exact Mass1064.28
IUPAC Namezinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccc(C)cc2)c2ccc([n-]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3ccc([n-]3)c1-c1ccc(C)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2.[Zn+2]
InChIInChI=1S/C64H50N4O8.Zn/c1-33-9-17-37(18-10-33)53-49-25-26-50(65-49)54(38-19-11-34(2)12-20-38)59-43-31-47(63(71)75-7)48(64(72)76-8)32-44(43)60(68-59)56(40-23-15-36(4)16-24-40)52-28-27-51(66-52)55(39-21-13-35(3)14-22-39)58-42-30-46(62(70)74-6)45(61(69)73-5)29-41(42)57(53)67-58;/h9-32H,1-8H3,(H2,65,66,67,68,69,70,71,72);/q;+2/p-2/b53-49-,54-50-,55-51-,56-52-,57-53-,58-55-,59-54-,60-56-;
InChIKeyCPVHIFURDYSEGI-OLESOLARSA-L
XLogP13.29
TPSA159.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.50
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate with MolForge

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Related Compounds

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iron(4+);methyl 4-[(1Z,9Z)-10,15,20-tris(4-methoxycarbonylphenyl)-4,5,15,16-tetrahydroporphyrin-21,23-diid-5-yl]benzoate
CID 176468456
cobalt(3+);methyl 4-[(1Z,9Z)-10,15,20-tris(4-methoxycarbonylphenyl)-4,5,15,16-tetrahydroporphyrin-21,23-diid-5-yl]benzoate
CID 176468458
ZINC dimethyl 4,5,9,10,15,15-hexamethyl-26,28-diaza-25,27-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,16(26),17,19,21,23-dodecaene-21,22-dicarboxylate
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PD(II) Meso-tetra(4-carboxyphenyl)porphine
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Frequently Asked Questions

What is the IUPAC name of zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate?
The IUPAC name of zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate (CID 139255717) is zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate.
What is the SMILES notation for zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate?
The canonical SMILES for zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccc(C)cc2)c2ccc([n-]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3ccc([n-]3)c1-c1ccc(C)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2.[Zn+2].
What is the InChIKey of zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate?
The InChIKey is CPVHIFURDYSEGI-OLESOLARSA-L. The full InChI is InChI=1S/C64H50N4O8.Zn/c1-33-9-17-37(18-10-33)53-49-25-26-50(65-49)54(38-19-11-34(2)12-20-38)59-43-31-47(63(71)75-7)48(64(72)76-8)32-44(43)60(68-59)56(40-23-15-36(4)16-24-40)52-28-27-51(66-52)55(39-21-13-35(3)14-22-39)58-42-30-46(62(70)74-6)45(61(69)73-5)29-41(42)57(53)67-58;/h9-32H,1-8H3,(H2,65,66,67,68,69,70,71,72);/q;+2/p-2/b53-49-,54-50-,55-51-,56-52-,57-53-,58-55-,59-54-,60-56-;.
What are the key properties of zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate?
zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate has a molecular weight of 1066.50 g/mol, XLogP of 13.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate is sourced from PubChem (CID 139255717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).