tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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

C64H50N4O12 — CID 139255709

IUPACtetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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(OC)cc2)c2ccc([nH]2)c(-c2ccc(OC)cc2)c2nc(c(-c3ccc(OC)cc3)c3ccc([nH]3)c1-c1ccc(OC)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2
InChIInChI=1S/C64H50N4O12/c1-73-37-17-9-33(10-18-37)53-49-25-26-50(65-49)54(34-11-19-38(74-2)20-12-34)59-43-31-47(63(71)79-7)48(64(72)80-8)32-44(43)60(68-59)56(36-15-23-40(76-4)24-16-36)52-28-27-51(66-52)55(35-13-21-39(75-3)22-14-35)58-42-30-46(62(70)78-6)45(61(69)77-5)29-41(42)57(53)67-58/h9-32,65-66H,1-8H3/b53-49-,54-50-,55-51+,56-52+,57-53-,58-55-,59-54-,60-56-
InChIKeyNMPHRHOWPIUPRM-BHPKVKLZSA-N
MW1067.12 g/mol
LogP12.83
Rot. Bonds12

About tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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

tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 139255709) has the molecular formula C64H50N4O12 and a molecular weight of 1067.12 g/mol. Its IUPAC name is tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 Nametetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 CID139255709
Molecular FormulaC64H50N4O12
Molecular Weight1067.12 g/mol
Exact Mass1066.34
IUPAC Nametetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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(OC)cc2)c2ccc([nH]2)c(-c2ccc(OC)cc2)c2nc(c(-c3ccc(OC)cc3)c3ccc([nH]3)c1-c1ccc(OC)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2
InChIInChI=1S/C64H50N4O12/c1-73-37-17-9-33(10-18-37)53-49-25-26-50(65-49)54(34-11-19-38(74-2)20-12-34)59-43-31-47(63(71)79-7)48(64(72)80-8)32-44(43)60(68-59)56(36-15-23-40(76-4)24-16-36)52-28-27-51(66-52)55(35-13-21-39(75-3)22-14-35)58-42-30-46(62(70)78-6)45(61(69)77-5)29-41(42)57(53)67-58/h9-32,65-66H,1-8H3/b53-49-,54-50-,55-51+,56-52+,57-53-,58-55-,59-54-,60-56-
InChIKeyNMPHRHOWPIUPRM-BHPKVKLZSA-N
XLogP12.83
TPSA199.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.12
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 139255709) is tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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(OC)cc2)c2ccc([nH]2)c(-c2ccc(OC)cc2)c2nc(c(-c3ccc(OC)cc3)c3ccc([nH]3)c1-c1ccc(OC)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2.
What is the InChIKey of tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 NMPHRHOWPIUPRM-BHPKVKLZSA-N. The full InChI is InChI=1S/C64H50N4O12/c1-73-37-17-9-33(10-18-37)53-49-25-26-50(65-49)54(34-11-19-38(74-2)20-12-34)59-43-31-47(63(71)79-7)48(64(72)80-8)32-44(43)60(68-59)56(36-15-23-40(76-4)24-16-36)52-28-27-51(66-52)55(35-13-21-39(75-3)22-14-35)58-42-30-46(62(70)78-6)45(61(69)77-5)29-41(42)57(53)67-58/h9-32,65-66H,1-8H3/b53-49-,54-50-,55-51+,56-52+,57-53-,58-55-,59-54-,60-56-.
What are the key properties of tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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?
tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 1067.12 g/mol, XLogP of 12.83, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2,7,16,21-tetrakis(4-methoxyphenyl)-29,30,31,32-tetrazaheptacyclo[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 139255709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).