4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate

C51H84N6O9Si6 — CID 11094369

IUPAC4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESC[Si](C)(C)O[Si](C)(C)CCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)C)cc3)nc(Nc3ccc(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)C)cc3)n2)cc1
InChIInChI=1S/C51H84N6O9Si6/c1-67(2,3)64-70(10,11)37-19-16-34-61-46(58)40-22-28-43(29-23-40)52-49-55-50(53-44-30-24-41(25-31-44)47(59)62-35-17-20-38-71(12,13)65-68(4,5)6)57-51(56-49)54-45-32-26-42(27-33-45)48(60)63-36-18-21-39-72(14,15)66-69(7,8)9/h22-33H,16-21,34-39H2,1-15H3,(H3,52,53,54,55,56,57)
InChIKeyHJMJCDJAAMDFOF-UHFFFAOYSA-N
MW1093.78 g/mol
LogP14.08
Rot. Bonds30

About 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate

4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 11094369) has the molecular formula C51H84N6O9Si6 and a molecular weight of 1093.78 g/mol. Its IUPAC name is 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID11094369
Molecular FormulaC51H84N6O9Si6
Molecular Weight1093.78 g/mol
Exact Mass1092.49
IUPAC Name4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESC[Si](C)(C)O[Si](C)(C)CCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)C)cc3)nc(Nc3ccc(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)C)cc3)n2)cc1
InChIInChI=1S/C51H84N6O9Si6/c1-67(2,3)64-70(10,11)37-19-16-34-61-46(58)40-22-28-43(29-23-40)52-49-55-50(53-44-30-24-41(25-31-44)47(59)62-35-17-20-38-71(12,13)65-68(4,5)6)57-51(56-49)54-45-32-26-42(27-33-45)48(60)63-36-18-21-39-72(14,15)66-69(7,8)9/h22-33H,16-21,34-39H2,1-15H3,(H3,52,53,54,55,56,57)
InChIKeyHJMJCDJAAMDFOF-UHFFFAOYSA-N
XLogP14.08
TPSA181.35 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.78
LogP ≤ 514.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 11094369) is 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is C[Si](C)(C)O[Si](C)(C)CCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)C)cc3)nc(Nc3ccc(C(=O)OCCCC[Si](C)(C)O[Si](C)(C)C)cc3)n2)cc1.
What is the InChIKey of 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is HJMJCDJAAMDFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H84N6O9Si6/c1-67(2,3)64-70(10,11)37-19-16-34-61-46(58)40-22-28-43(29-23-40)52-49-55-50(53-44-30-24-41(25-31-44)47(59)62-35-17-20-38-71(12,13)65-68(4,5)6)57-51(56-49)54-45-32-26-42(27-33-45)48(60)63-36-18-21-39-72(14,15)66-69(7,8)9/h22-33H,16-21,34-39H2,1-15H3,(H3,52,53,54,55,56,57).
What are the key properties of 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1093.78 g/mol, XLogP of 14.08, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(trimethylsilyloxy)silyl]butyl 4-[[4,6-bis[4-[4-[dimethyl(trimethylsilyloxy)silyl]butoxycarbonyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 11094369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).