CID 57117789

C37H34BN2Si — CID 57117789

IUPAC—
SMILESCCc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H34BN2Si/c1-2-30-23-25-35(26-24-30)41(33-19-11-5-12-20-33,34-21-13-6-14-22-34)29-40-28-27-39-37(40)38-36(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-28,36H,2,29H2,1H3
InChIKeyQIYWJSPWOTWSLC-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.27
Rot. Bonds10

About CID 57117789

CID 57117789 (PubChem CID 57117789) has the molecular formula C37H34BN2Si and a molecular weight of 545.59 g/mol.

Molecular Properties

Compound NameCID 57117789
PubChem CID57117789
Molecular FormulaC37H34BN2Si
Molecular Weight545.59 g/mol
Exact Mass545.26
IUPAC Name—
SMILESCCc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H34BN2Si/c1-2-30-23-25-35(26-24-30)41(33-19-11-5-12-20-33,34-21-13-6-14-22-34)29-40-28-27-39-37(40)38-36(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-28,36H,2,29H2,1H3
InChIKeyQIYWJSPWOTWSLC-UHFFFAOYSA-N
XLogP5.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 57117789?
The IUPAC name of CID 57117789 (CID 57117789) is not available.
What is the SMILES notation for CID 57117789?
The canonical SMILES for CID 57117789 is CCc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 57117789?
The InChIKey is QIYWJSPWOTWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BN2Si/c1-2-30-23-25-35(26-24-30)41(33-19-11-5-12-20-33,34-21-13-6-14-22-34)29-40-28-27-39-37(40)38-36(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-28,36H,2,29H2,1H3.
What are the key properties of CID 57117789?
CID 57117789 has a molecular weight of 545.59 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57117789 is sourced from PubChem (CID 57117789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).