tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate

C68H36N4O8 — CID 102019199

About tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate

tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate (PubChem CID 102019199) has the molecular formula C68H36N4O8 and a molecular weight of 1037.06 g/mol. Its IUPAC name is tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate
• PubChem CID: 102019199
• Molecular Formula: C68H36N4O8
• Molecular Weight: 1037.06 g/mol
• Exact Mass: 1036.25
• IUPAC Name: tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate
• SMILES: COC(=O)c1cc2cc(c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OC)c1)C#Cc1cccc(n1)C#C2
• InChI: InChI=1S/C68H36N4O8/c1-77-65(73)53-37-45-17-25-57-9-5-11-59(69-57)27-19-47-34-49(41-54(39-47)66(74)78-2)21-29-61-13-7-15-63(71-61)31-23-51-36-52(44-56(43-51)68(76)80-4)24-32-64-16-8-14-62(72-64)30-22-50-35-48(40-55(42-50)67(75)79-3)20-28-60-12-6-10-58(70-60)26-18-46(33-45)38-53/h5-16,33-44H,1-4H3
• InChIKey: TYLSBVDIMUZRDI-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 156.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.06
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?

The IUPAC name of tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate (CID 102019199) is tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate.

What is the SMILES notation for tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?

The canonical SMILES for tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate is COC(=O)c1cc2cc(c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OC)c1)C#Cc1cccc(n1)C#Cc1cc(cc(C(=O)OC)c1)C#Cc1cccc(n1)C#C2.

What is the InChIKey of tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?

The InChIKey is TYLSBVDIMUZRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N4O8/c1-77-65(73)53-37-45-17-25-57-9-5-11-59(69-57)27-19-47-34-49(41-54(39-47)66(74)78-2)21-29-61-13-7-15-63(71-61)31-23-51-36-52(44-56(43-51)68(76)80-4)24-32-64-16-8-14-62(72-64)30-22-50-35-48(40-55(42-50)67(75)79-3)20-28-60-12-6-10-58(70-60)26-18-46(33-45)38-53/h5-16,33-44H,1-4H3.

What are the key properties of tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate?

tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate has a molecular weight of 1037.06 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate is sourced from PubChem (CID 102019199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).