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

C72H66N4O8 — CID 102299321

About tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 102299321) has the molecular formula C72H66N4O8 and a molecular weight of 1115.34 g/mol. Its IUPAC name is tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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 Name: tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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: 102299321
• Molecular Formula: C72H66N4O8
• Molecular Weight: 1115.34 g/mol
• Exact Mass: 1114.49
• IUPAC Name: tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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
• SMILES: COC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccc(C(C)C)cc2)c2ccc([nH]2)c(-c2ccc(C(C)C)cc2)c2nc(c(-c3ccc(C(C)C)cc3)c3ccc([nH]3)c1-c1ccc(C(C)C)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2
• InChI: InChI=1S/C72H66N4O8/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/h13-40,73-74H,1-12H3/b61-57-,62-58-,63-59-,64-60-,65-61-,66-63-,67-62+,68-64+
• InChIKey: OSZKUNTVAUEFKP-XZGSAPAWSA-N
• XLogP: 17.29
• TPSA: 162.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.34
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 102299321) is tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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(C(C)C)cc2)c2ccc([nH]2)c(-c2ccc(C(C)C)cc2)c2nc(c(-c3ccc(C(C)C)cc3)c3ccc([nH]3)c1-c1ccc(C(C)C)cc1)-c1cc(C(=O)OC)c(C(=O)OC)cc1-2.

What is the InChIKey of tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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 OSZKUNTVAUEFKP-XZGSAPAWSA-N. The full InChI is InChI=1S/C72H66N4O8/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/h13-40,73-74H,1-12H3/b61-57-,62-58-,63-59-,64-60-,65-61-,66-63-,67-62+,68-64+.

What are the key properties of tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 1115.34 g/mol, XLogP of 17.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-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 102299321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).