CID 58250758

C41H37F2NO2Si — CID 58250758

IUPAC—
SMILESC[Si]OCC1CCCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccc(F)cc6c4O3)-c3ccc(F)cc3C5(C)C)cc2)C1
InChIInChI=1S/C41H37F2NO2Si/c1-40(2)36-23-30(43)14-18-33(36)37-32-17-13-29(42)22-35(32)39-34(38(37)40)19-20-41(46-39,27-9-5-4-6-10-27)28-11-15-31(16-12-28)44-21-7-8-26(24-44)25-45-47-3/h4-6,9-20,22-23,26H,7-8,21,24-25H2,1-3H3
InChIKeyXKAWJDRXGNYTRE-UHFFFAOYSA-N
MW641.83 g/mol
LogP9.67
Rot. Bonds6

About CID 58250758

CID 58250758 (PubChem CID 58250758) has the molecular formula C41H37F2NO2Si and a molecular weight of 641.83 g/mol.

Molecular Properties

Compound NameCID 58250758
PubChem CID58250758
Molecular FormulaC41H37F2NO2Si
Molecular Weight641.83 g/mol
Exact Mass641.26
IUPAC Name—
SMILESC[Si]OCC1CCCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccc(F)cc6c4O3)-c3ccc(F)cc3C5(C)C)cc2)C1
InChIInChI=1S/C41H37F2NO2Si/c1-40(2)36-23-30(43)14-18-33(36)37-32-17-13-29(42)22-35(32)39-34(38(37)40)19-20-41(46-39,27-9-5-4-6-10-27)28-11-15-31(16-12-28)44-21-7-8-26(24-44)25-45-47-3/h4-6,9-20,22-23,26H,7-8,21,24-25H2,1-3H3
InChIKeyXKAWJDRXGNYTRE-UHFFFAOYSA-N
XLogP9.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58250758?
The IUPAC name of CID 58250758 (CID 58250758) is not available.
What is the SMILES notation for CID 58250758?
The canonical SMILES for CID 58250758 is C[Si]OCC1CCCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccc(F)cc6c4O3)-c3ccc(F)cc3C5(C)C)cc2)C1.
What is the InChIKey of CID 58250758?
The InChIKey is XKAWJDRXGNYTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F2NO2Si/c1-40(2)36-23-30(43)14-18-33(36)37-32-17-13-29(42)22-35(32)39-34(38(37)40)19-20-41(46-39,27-9-5-4-6-10-27)28-11-15-31(16-12-28)44-21-7-8-26(24-44)25-45-47-3/h4-6,9-20,22-23,26H,7-8,21,24-25H2,1-3H3.
What are the key properties of CID 58250758?
CID 58250758 has a molecular weight of 641.83 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58250758 is sourced from PubChem (CID 58250758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).