CID 59138448

C41H99Br7O20Si17 — CID 59138448

IUPAC—
SMILESCCCC[Si](C)(C)O[Si]O[Si]1(O[Si](C)(C)CCCBr)O[Si]2(O[Si](C)(C)CCCBr)O[Si]3(O[Si](C)(C)CCCBr)O[Si]O[Si]4(O[Si](C)(C)CCCBr)O[Si](O[Si](C)(C)CCCBr)(O1)O[Si](O[Si](C)(C)CCCBr)(O2)O[Si](O[Si](C)(C)CCCBr)(O3)O4
InChIInChI=1S/C41H99Br7O20Si17/c1-18-19-34-71(2,3)49-69-50-79(53-72(4,5)35-20-27-42)60-82(56-75(10,11)38-23-30-45)62-80(54-73(6,7)36-21-28-43)51-70-52-81(55-74(8,9)37-22-29-44)63-83(61-79,57-76(12,13)39-24-31-46)67-85(66-82,59-78(16,17)41-26-33-48)68-84(64-80,65-81)58-77(14,15)40-25-32-47/h18-41H2,1-17H3
InChIKeyRBZVLJGWIHLEDN-UHFFFAOYSA-N
MW1949.01 g/mol
LogP15.43
Rot. Bonds42

About CID 59138448

CID 59138448 (PubChem CID 59138448) has the molecular formula C41H99Br7O20Si17 and a molecular weight of 1949.01 g/mol.

Molecular Properties

Compound NameCID 59138448
PubChem CID59138448
Molecular FormulaC41H99Br7O20Si17
Molecular Weight1949.01 g/mol
Exact Mass1939.71
IUPAC Name—
SMILESCCCC[Si](C)(C)O[Si]O[Si]1(O[Si](C)(C)CCCBr)O[Si]2(O[Si](C)(C)CCCBr)O[Si]3(O[Si](C)(C)CCCBr)O[Si]O[Si]4(O[Si](C)(C)CCCBr)O[Si](O[Si](C)(C)CCCBr)(O1)O[Si](O[Si](C)(C)CCCBr)(O2)O[Si](O[Si](C)(C)CCCBr)(O3)O4
InChIInChI=1S/C41H99Br7O20Si17/c1-18-19-34-71(2,3)49-69-50-79(53-72(4,5)35-20-27-42)60-82(56-75(10,11)38-23-30-45)62-80(54-73(6,7)36-21-28-43)51-70-52-81(55-74(8,9)37-22-29-44)63-83(61-79,57-76(12,13)39-24-31-46)67-85(66-82,59-78(16,17)41-26-33-48)68-84(64-80,65-81)58-77(14,15)40-25-32-47/h18-41H2,1-17H3
InChIKeyRBZVLJGWIHLEDN-UHFFFAOYSA-N
XLogP15.43
TPSA184.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.01
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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CID 59132564
CID 59132564
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Frequently Asked Questions

What is the IUPAC name of CID 59138448?
The IUPAC name of CID 59138448 (CID 59138448) is not available.
What is the SMILES notation for CID 59138448?
The canonical SMILES for CID 59138448 is CCCC[Si](C)(C)O[Si]O[Si]1(O[Si](C)(C)CCCBr)O[Si]2(O[Si](C)(C)CCCBr)O[Si]3(O[Si](C)(C)CCCBr)O[Si]O[Si]4(O[Si](C)(C)CCCBr)O[Si](O[Si](C)(C)CCCBr)(O1)O[Si](O[Si](C)(C)CCCBr)(O2)O[Si](O[Si](C)(C)CCCBr)(O3)O4.
What is the InChIKey of CID 59138448?
The InChIKey is RBZVLJGWIHLEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H99Br7O20Si17/c1-18-19-34-71(2,3)49-69-50-79(53-72(4,5)35-20-27-42)60-82(56-75(10,11)38-23-30-45)62-80(54-73(6,7)36-21-28-43)51-70-52-81(55-74(8,9)37-22-29-44)63-83(61-79,57-76(12,13)39-24-31-46)67-85(66-82,59-78(16,17)41-26-33-48)68-84(64-80,65-81)58-77(14,15)40-25-32-47/h18-41H2,1-17H3.
What are the key properties of CID 59138448?
CID 59138448 has a molecular weight of 1949.01 g/mol, XLogP of 15.43, 42 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59138448 is sourced from PubChem (CID 59138448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).