CID 88971236

C25H32BFO3Si — CID 88971236

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)C(C)[C@@H]1[C@@H]2OC
InChIInChI=1S/C25H32BFO3Si/c1-17-20-22(28-5)25(21(17)27,30-23(20)26)16-29-31(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20-23H,16H2,1-5H3/t17?,20-,21?,22+,23-,25+/m1/s1
InChIKeyKLZRTHSCKNLJSS-VGRZOCNYSA-N
MW438.42 g/mol
LogP3.45
Rot. Bonds6

About CID 88971236

CID 88971236 (PubChem CID 88971236) has the molecular formula C25H32BFO3Si and a molecular weight of 438.42 g/mol.

Molecular Properties

Compound NameCID 88971236
PubChem CID88971236
Molecular FormulaC25H32BFO3Si
Molecular Weight438.42 g/mol
Exact Mass438.22
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)C(C)[C@@H]1[C@@H]2OC
InChIInChI=1S/C25H32BFO3Si/c1-17-20-22(28-5)25(21(17)27,30-23(20)26)16-29-31(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20-23H,16H2,1-5H3/t17?,20-,21?,22+,23-,25+/m1/s1
InChIKeyKLZRTHSCKNLJSS-VGRZOCNYSA-N
XLogP3.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88971236?
The IUPAC name of CID 88971236 (CID 88971236) is not available.
What is the SMILES notation for CID 88971236?
The canonical SMILES for CID 88971236 is [B][C@@H]1O[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)C(C)[C@@H]1[C@@H]2OC.
What is the InChIKey of CID 88971236?
The InChIKey is KLZRTHSCKNLJSS-VGRZOCNYSA-N. The full InChI is InChI=1S/C25H32BFO3Si/c1-17-20-22(28-5)25(21(17)27,30-23(20)26)16-29-31(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20-23H,16H2,1-5H3/t17?,20-,21?,22+,23-,25+/m1/s1.
What are the key properties of CID 88971236?
CID 88971236 has a molecular weight of 438.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88971236 is sourced from PubChem (CID 88971236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).