4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene

C62H52N12O10S4Si3-2 — CID 123914600

About 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene

4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene (PubChem CID 123914600) has the molecular formula C62H52N12O10S4Si3-2 and a molecular weight of 1337.70 g/mol. Its IUPAC name is 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene.

Molecular Properties

• Compound Name: 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
• PubChem CID: 123914600
• Molecular Formula: C62H52N12O10S4Si3-2
• Molecular Weight: 1337.70 g/mol
• Exact Mass: 1336.21
• IUPAC Name: 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
• SMILES: C[Si](C)(C)O[Si]1(O[Si](C)(C)C)n2c3c4cc(S(=O)(=O)Nc5ccccc5)ccc4c2/N=C2\N=C(/N=c4/c5cc(N(c6ccccc6)S(=O)[O-])ccc5/c(n41)=N/C1=N/C(=N\3)c3ccc(N(c4ccccc4)S(=O)[O-])cc31)c1ccc(S(=O)(=O)Nc3ccccc3)cc12
• InChI: InChI=1S/C62H54N12O10S4Si3/c1-89(2,3)83-91(84-90(4,5)6)73-59-49-32-28-44(72(86(77)78)42-25-17-10-18-26-42)36-53(49)61(73)65-56-48-33-29-45(87(79,80)69-39-19-11-7-12-20-39)37-52(48)58(64-56)68-60-50-34-30-46(88(81,82)70-40-21-13-8-14-22-40)38-54(50)62(74(60)91)66-55-47-31-27-43(35-51(47)57(63-55)67-59)71(85(75)76)41-23-15-9-16-24-41/h7-38,69-70H,1-6H3,(H,75,76)(H,77,78)/p-2/b65-56-,65-61-,66-55-,66-62-,67-57-,67-59-,68-58-,68-60-
• InChIKey: INKJWGDPTBYMNY-IGVINAKPSA-L
• XLogP: 10.54
• TPSA: 281.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.70
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?

The IUPAC name of 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene (CID 123914600) is 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene.

What is the SMILES notation for 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?

The canonical SMILES for 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene is C[Si](C)(C)O[Si]1(O[Si](C)(C)C)n2c3c4cc(S(=O)(=O)Nc5ccccc5)ccc4c2/N=C2\N=C(/N=c4/c5cc(N(c6ccccc6)S(=O)[O-])ccc5/c(n41)=N/C1=N/C(=N\3)c3ccc(N(c4ccccc4)S(=O)[O-])cc31)c1ccc(S(=O)(=O)Nc3ccccc3)cc12.

What is the InChIKey of 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?

The InChIKey is INKJWGDPTBYMNY-IGVINAKPSA-L. The full InChI is InChI=1S/C62H54N12O10S4Si3/c1-89(2,3)83-91(84-90(4,5)6)73-59-49-32-28-44(72(86(77)78)42-25-17-10-18-26-42)36-53(49)61(73)65-56-48-33-29-45(87(79,80)69-39-19-11-7-12-20-39)37-52(48)58(64-56)68-60-50-34-30-46(88(81,82)70-40-21-13-8-14-22-40)38-54(50)62(74(60)91)66-55-47-31-27-43(35-51(47)57(63-55)67-59)71(85(75)76)41-23-15-9-16-24-41/h7-38,69-70H,1-6H3,(H,75,76)(H,77,78)/p-2/b65-56-,65-61-,66-55-,66-62-,67-57-,67-59-,68-58-,68-60-.

What are the key properties of 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?

4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene has a molecular weight of 1337.70 g/mol, XLogP of 10.54, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-38,38-bis(trimethylsilyloxy)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene is sourced from PubChem (CID 123914600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).