CID 59510817

C47H104O5Si6 — CID 59510817

IUPAC—
SMILES[CH]CCOCCCC(C)(C(C)(CC[Si](C)(C)CO[Si](C)(C)CCC(C)(C(C)(C)O[Si](C)(C)C)C(C)(CCCOCC[CH])[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C47H104O5Si6/c1-27-35-48-37-29-31-46(9,53(11,12)13)44(7,42(3,4)51-55(17,18)19)33-39-57(23,24)41-50-58(25,26)40-34-45(8,43(5,6)52-56(20,21)22)47(10,54(14,15)16)32-30-38-49-36-28-2/h1-2H,27-41H2,3-26H3
InChIKeyXAGILAVDVJZFEB-UHFFFAOYSA-N
MW917.86 g/mol
LogP15.50
Rot. Bonds31

About CID 59510817

CID 59510817 (PubChem CID 59510817) has the molecular formula C47H104O5Si6 and a molecular weight of 917.86 g/mol.

Molecular Properties

Compound NameCID 59510817
PubChem CID59510817
Molecular FormulaC47H104O5Si6
Molecular Weight917.86 g/mol
Exact Mass916.65
IUPAC Name—
SMILES[CH]CCOCCCC(C)(C(C)(CC[Si](C)(C)CO[Si](C)(C)CCC(C)(C(C)(C)O[Si](C)(C)C)C(C)(CCCOCC[CH])[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C47H104O5Si6/c1-27-35-48-37-29-31-46(9,53(11,12)13)44(7,42(3,4)51-55(17,18)19)33-39-57(23,24)41-50-58(25,26)40-34-45(8,43(5,6)52-56(20,21)22)47(10,54(14,15)16)32-30-38-49-36-28-2/h1-2H,27-41H2,3-26H3
InChIKeyXAGILAVDVJZFEB-UHFFFAOYSA-N
XLogP15.50
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.86
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59510817?
The IUPAC name of CID 59510817 (CID 59510817) is not available.
What is the SMILES notation for CID 59510817?
The canonical SMILES for CID 59510817 is [CH]CCOCCCC(C)(C(C)(CC[Si](C)(C)CO[Si](C)(C)CCC(C)(C(C)(C)O[Si](C)(C)C)C(C)(CCCOCC[CH])[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of CID 59510817?
The InChIKey is XAGILAVDVJZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H104O5Si6/c1-27-35-48-37-29-31-46(9,53(11,12)13)44(7,42(3,4)51-55(17,18)19)33-39-57(23,24)41-50-58(25,26)40-34-45(8,43(5,6)52-56(20,21)22)47(10,54(14,15)16)32-30-38-49-36-28-2/h1-2H,27-41H2,3-26H3.
What are the key properties of CID 59510817?
CID 59510817 has a molecular weight of 917.86 g/mol, XLogP of 15.50, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59510817 is sourced from PubChem (CID 59510817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).