zinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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

C72H64N4O8Zn — CID 139255718

IUPACzinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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(C)C)cc2)c2ccc([n-]2)c(-c2ccc(C(C)C)cc2)c2nc(c(-c3ccc(C(C)C)cc3)c3ccc([n-]3)c1-c1ccc(C(C)C)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2.[Zn+2]
InChIInChI=1S/C72H66N4O8.Zn/c1-37(2)41-13-21-45(22-14-41)61-57-29-30-58(73-57)62(46-23-15-42(16-24-46)38(3)4)67-51-35-55(71(79)83-11)56(72(80)84-12)36-52(51)68(76-67)64(48-27-19-44(20-28-48)40(7)8)60-32-31-59(74-60)63(47-25-17-43(18-26-47)39(5)6)66-50-34-54(70(78)82-10)53(69(77)81-9)33-49(50)65(61)75-66;/h13-40H,1-12H3,(H2,73,74,75,76,77,78,79,80);/q;+2/p-2/b61-57-,62-58-,63-59-,64-60-,65-61-,66-63-,67-62-,68-64-;
InChIKeyYOMRULDYMIRECQ-BCZWGUSISA-L
MW1178.71 g/mol
LogP16.55
Rot. Bonds12

About zinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 139255718) has the molecular formula C72H64N4O8Zn and a molecular weight of 1178.71 g/mol. Its IUPAC name is zinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 CID139255718
Molecular FormulaC72H64N4O8Zn
Molecular Weight1178.71 g/mol
Exact Mass1176.40
IUPAC Namezinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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(C)C)cc2)c2ccc([n-]2)c(-c2ccc(C(C)C)cc2)c2nc(c(-c3ccc(C(C)C)cc3)c3ccc([n-]3)c1-c1ccc(C(C)C)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2.[Zn+2]
InChIInChI=1S/C72H66N4O8.Zn/c1-37(2)41-13-21-45(22-14-41)61-57-29-30-58(73-57)62(46-23-15-42(16-24-46)38(3)4)67-51-35-55(71(79)83-11)56(72(80)84-12)36-52(51)68(76-67)64(48-27-19-44(20-28-48)40(7)8)60-32-31-59(74-60)63(47-25-17-43(18-26-47)39(5)6)66-50-34-54(70(78)82-10)53(69(77)81-9)33-49(50)65(61)75-66;/h13-40H,1-12H3,(H2,73,74,75,76,77,78,79,80);/q;+2/p-2/b61-57-,62-58-,63-59-,64-60-,65-61-,66-63-,67-62-,68-64-;
InChIKeyYOMRULDYMIRECQ-BCZWGUSISA-L
XLogP16.55
TPSA159.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.71
LogP ≤ 516.55
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-propan-2-ylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of zinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 139255718) is zinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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(C)C)cc2)c2ccc([n-]2)c(-c2ccc(C(C)C)cc2)c2nc(c(-c3ccc(C(C)C)cc3)c3ccc([n-]3)c1-c1ccc(C(C)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-propan-2-ylphenyl)-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 YOMRULDYMIRECQ-BCZWGUSISA-L. The full InChI is InChI=1S/C72H66N4O8.Zn/c1-37(2)41-13-21-45(22-14-41)61-57-29-30-58(73-57)62(46-23-15-42(16-24-46)38(3)4)67-51-35-55(71(79)83-11)56(72(80)84-12)36-52(51)68(76-67)64(48-27-19-44(20-28-48)40(7)8)60-32-31-59(74-60)63(47-25-17-43(18-26-47)39(5)6)66-50-34-54(70(78)82-10)53(69(77)81-9)33-49(50)65(61)75-66;/h13-40H,1-12H3,(H2,73,74,75,76,77,78,79,80);/q;+2/p-2/b61-57-,62-58-,63-59-,64-60-,65-61-,66-63-,67-62-,68-64-;.
What are the key properties of zinc tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 1178.71 g/mol, XLogP of 16.55, 12 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-propan-2-ylphenyl)-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 139255718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).