6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide

C64H72N8O16S8 — CID 139092401

About 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide

6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide (PubChem CID 139092401) has the molecular formula C64H72N8O16S8 and a molecular weight of 1465.86 g/mol. Its IUPAC name is 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide.

Molecular Properties

• Compound Name: 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide
• PubChem CID: 139092401
• Molecular Formula: C64H72N8O16S8
• Molecular Weight: 1465.86 g/mol
• Exact Mass: 1464.28
• IUPAC Name: 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide
• SMILES: CC(C)(C)c1cc2cc(c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)Cc1cc(cc(C(C)(C)C)c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)C2.CC(C)(C)c1cc2cc(c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)Cc1cc(cc(C(C)(C)C)c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)C2
• InChI: InChI=1S/2C32H36N4O8S4/c2*1-31(2,3)25-9-21-7-22(10-25)16-46(39,40)28-14-30(36-20-34-28)48(43,44)18-24-8-23(11-26(12-24)32(4,5)6)17-47(41,42)29-13-27(33-19-35-29)45(37,38)15-21/h2*7-14,19-20H,15-18H2,1-6H3
• InChIKey: RAWDRSGHOAGSBY-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 376.24 Ų
• H-Bond Acceptors: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.86
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide?

The IUPAC name of 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide (CID 139092401) is 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide.

What is the SMILES notation for 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide?

The canonical SMILES for 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide is CC(C)(C)c1cc2cc(c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)Cc1cc(cc(C(C)(C)C)c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)C2.CC(C)(C)c1cc2cc(c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)Cc1cc(cc(C(C)(C)C)c1)CS(=O)(=O)c1cc(ncn1)S(=O)(=O)C2.

What is the InChIKey of 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide?

The InChIKey is RAWDRSGHOAGSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H36N4O8S4/c2*1-31(2,3)25-9-21-7-22(10-25)16-46(39,40)28-14-30(36-20-34-28)48(43,44)18-24-8-23(11-26(12-24)32(4,5)6)17-47(41,42)29-13-27(33-19-35-29)45(37,38)15-21/h2*7-14,19-20H,15-18H2,1-6H3.

What are the key properties of 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide?

6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide has a molecular weight of 1465.86 g/mol, XLogP of 8.14, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-ditert-butyl-2λ6,10λ6,16λ6,24λ6-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene 2,2,10,10,16,16,24,24-octaoxide is sourced from PubChem (CID 139092401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).