CID 69117034

C46H78O3Si — CID 69117034

IUPAC—
SMILESCCCCCCCCCCCCCCCCOc1cccc(C(C[Si]O)c2cccc(OCCCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C46H78O3Si/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-48-44-35-31-33-42(39-44)46(41-50-47)43-34-32-36-45(40-43)49-38-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-36,39-40,46-47H,3-30,37-38,41H2,1-2H3
InChIKeyRZDMEJVAAJPDLI-UHFFFAOYSA-N
MW707.21 g/mol
LogP14.57
Rot. Bonds36

About CID 69117034

CID 69117034 (PubChem CID 69117034) has the molecular formula C46H78O3Si and a molecular weight of 707.21 g/mol.

Molecular Properties

Compound NameCID 69117034
PubChem CID69117034
Molecular FormulaC46H78O3Si
Molecular Weight707.21 g/mol
Exact Mass706.57
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOc1cccc(C(C[Si]O)c2cccc(OCCCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C46H78O3Si/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-48-44-35-31-33-42(39-44)46(41-50-47)43-34-32-36-45(40-43)49-38-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-36,39-40,46-47H,3-30,37-38,41H2,1-2H3
InChIKeyRZDMEJVAAJPDLI-UHFFFAOYSA-N
XLogP14.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.21
LogP ≤ 514.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 69117034?
The IUPAC name of CID 69117034 (CID 69117034) is not available.
What is the SMILES notation for CID 69117034?
The canonical SMILES for CID 69117034 is CCCCCCCCCCCCCCCCOc1cccc(C(C[Si]O)c2cccc(OCCCCCCCCCCCCCCCC)c2)c1.
What is the InChIKey of CID 69117034?
The InChIKey is RZDMEJVAAJPDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O3Si/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37-48-44-35-31-33-42(39-44)46(41-50-47)43-34-32-36-45(40-43)49-38-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-36,39-40,46-47H,3-30,37-38,41H2,1-2H3.
What are the key properties of CID 69117034?
CID 69117034 has a molecular weight of 707.21 g/mol, XLogP of 14.57, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69117034 is sourced from PubChem (CID 69117034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).