butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen

C79H114O7SSi2 — CID 161294447

About butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen

butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen (PubChem CID 161294447) has the molecular formula C79H114O7SSi2 and a molecular weight of 1264.01 g/mol. Its IUPAC name is butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen.

Molecular Properties

• Compound Name: butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen
• PubChem CID: 161294447
• Molecular Formula: C79H114O7SSi2
• Molecular Weight: 1264.01 g/mol
• Exact Mass: 1262.78
• IUPAC Name: butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#COCCOc1ccc(C2(c3ccc(OCCOCCC[Si](C)(C)O[Si](C)(C)CCCC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)SC(C(C)C)(C(C)C)O6)-c2ccccc2C42CCCCCCC2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C79H80O7SSi2.17H2/c1-11-13-15-16-17-18-19-20-21-22-23-24-25-26-30-35-51-80-53-55-82-65-43-39-63(40-44-65)78(64-41-45-66(46-42-64)83-56-54-81-52-36-58-89(9,10)86-88(7,8)57-14-12-2)50-47-68-75-74(67-37-31-32-38-71(67)77(75)48-33-28-27-29-34-49-77)69-59-72-73(60-70(69)76(68)85-78)87-79(84-72,61(3)4)62(5)6;;;;;;;;;;;;;;;;;/h1,31-32,37-47,50,59-62H,12,14,27-29,33-34,36,48-49,52-58H2,2-10H3;17*1H
• InChIKey: VGUCIHYCKKMGFU-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 64.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.01
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen?

The IUPAC name of butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen (CID 161294447) is butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen.

What is the SMILES notation for butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen?

The canonical SMILES for butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC#COCCOc1ccc(C2(c3ccc(OCCOCCC[Si](C)(C)O[Si](C)(C)CCCC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)SC(C(C)C)(C(C)C)O6)-c2ccccc2C42CCCCCCC2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen?

The InChIKey is VGUCIHYCKKMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H80O7SSi2.17H2/c1-11-13-15-16-17-18-19-20-21-22-23-24-25-26-30-35-51-80-53-55-82-65-43-39-63(40-44-65)78(64-41-45-66(46-42-64)83-56-54-81-52-36-58-89(9,10)86-88(7,8)57-14-12-2)50-47-68-75-74(67-37-31-32-38-71(67)77(75)48-33-28-27-29-34-49-77)69-59-72-73(60-70(69)76(68)85-78)87-79(84-72,61(3)4)62(5)6;;;;;;;;;;;;;;;;;/h1,31-32,37-47,50,59-62H,12,14,27-29,33-34,36,48-49,52-58H2,2-10H3;17*1H.

What are the key properties of butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen?

butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen has a molecular weight of 1264.01 g/mol, XLogP of 20.90, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[dimethyl-[3-[2-[4-[14-[4-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxy)phenyl]-21,21-di(propan-2-yl)spiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,1'-cyclooctane]-14-yl]phenoxy]ethoxy]propyl]silyl]oxy-dimethylsilane;molecular hydrogen is sourced from PubChem (CID 161294447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).