CID 57212117

C39H38BN2OSi — CID 57212117

IUPAC—
SMILESCCCCOc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38BN2OSi/c1-2-3-30-43-34-24-26-37(27-25-34)44(35-20-12-6-13-21-35,36-22-14-7-15-23-36)31-42-29-28-41-39(42)40-38(32-16-8-4-9-17-32)33-18-10-5-11-19-33/h4-29,38H,2-3,30-31H2,1H3
InChIKeyJLXZJCJATVKOIA-UHFFFAOYSA-N
MW589.64 g/mol
LogP5.89
Rot. Bonds13

About CID 57212117

CID 57212117 (PubChem CID 57212117) has the molecular formula C39H38BN2OSi and a molecular weight of 589.64 g/mol.

Molecular Properties

Compound NameCID 57212117
PubChem CID57212117
Molecular FormulaC39H38BN2OSi
Molecular Weight589.64 g/mol
Exact Mass589.28
IUPAC Name—
SMILESCCCCOc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38BN2OSi/c1-2-3-30-43-34-24-26-37(27-25-34)44(35-20-12-6-13-21-35,36-22-14-7-15-23-36)31-42-29-28-41-39(42)40-38(32-16-8-4-9-17-32)33-18-10-5-11-19-33/h4-29,38H,2-3,30-31H2,1H3
InChIKeyJLXZJCJATVKOIA-UHFFFAOYSA-N
XLogP5.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57212117?
The IUPAC name of CID 57212117 (CID 57212117) is not available.
What is the SMILES notation for CID 57212117?
The canonical SMILES for CID 57212117 is CCCCOc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 57212117?
The InChIKey is JLXZJCJATVKOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38BN2OSi/c1-2-3-30-43-34-24-26-37(27-25-34)44(35-20-12-6-13-21-35,36-22-14-7-15-23-36)31-42-29-28-41-39(42)40-38(32-16-8-4-9-17-32)33-18-10-5-11-19-33/h4-29,38H,2-3,30-31H2,1H3.
What are the key properties of CID 57212117?
CID 57212117 has a molecular weight of 589.64 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57212117 is sourced from PubChem (CID 57212117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).