2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane

C33H75N3O6S3Si3 — CID 101272185

IUPAC2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCS(=O)(=O)N1CCCCCCN(S(=O)(=O)CC[Si](C)(C)C)CCCCCCN(S(=O)(=O)CC[Si](C)(C)C)CCCCCC1
InChIInChI=1S/C33H75N3O6S3Si3/c1-46(2,3)31-28-43(37,38)34-22-16-10-12-18-24-35(44(39,40)29-32-47(4,5)6)26-20-14-15-21-27-36(25-19-13-11-17-23-34)45(41,42)30-33-48(7,8)9/h10-33H2,1-9H3
InChIKeyMZZDFRUSBGXDRJ-UHFFFAOYSA-N
MW790.44 g/mol
LogP7.59
Rot. Bonds12

About 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane

2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane (PubChem CID 101272185) has the molecular formula C33H75N3O6S3Si3 and a molecular weight of 790.44 g/mol. Its IUPAC name is 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane
PubChem CID101272185
Molecular FormulaC33H75N3O6S3Si3
Molecular Weight790.44 g/mol
Exact Mass789.41
IUPAC Name2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCS(=O)(=O)N1CCCCCCN(S(=O)(=O)CC[Si](C)(C)C)CCCCCCN(S(=O)(=O)CC[Si](C)(C)C)CCCCCC1
InChIInChI=1S/C33H75N3O6S3Si3/c1-46(2,3)31-28-43(37,38)34-22-16-10-12-18-24-35(44(39,40)29-32-47(4,5)6)26-20-14-15-21-27-36(25-19-13-11-17-23-34)45(41,42)30-33-48(7,8)9/h10-33H2,1-9H3
InChIKeyMZZDFRUSBGXDRJ-UHFFFAOYSA-N
XLogP7.59
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.44
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane?
The IUPAC name of 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane (CID 101272185) is 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane?
The canonical SMILES for 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane is C[Si](C)(C)CCS(=O)(=O)N1CCCCCCN(S(=O)(=O)CC[Si](C)(C)C)CCCCCCN(S(=O)(=O)CC[Si](C)(C)C)CCCCCC1.
What is the InChIKey of 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane?
The InChIKey is MZZDFRUSBGXDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H75N3O6S3Si3/c1-46(2,3)31-28-43(37,38)34-22-16-10-12-18-24-35(44(39,40)29-32-47(4,5)6)26-20-14-15-21-27-36(25-19-13-11-17-23-34)45(41,42)30-33-48(7,8)9/h10-33H2,1-9H3.
What are the key properties of 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane?
2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane has a molecular weight of 790.44 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8,15-bis(2-trimethylsilylethylsulfonyl)-1,8,15-triazacyclohenicos-1-yl]sulfonyl]ethyl-trimethylsilane is sourced from PubChem (CID 101272185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).