CID 91495673

C22H38BNO2Si — CID 91495673

IUPAC—
SMILESCC.[B]C(=O)N1C(CO[Si](C)(C)C(C)(C)C)C2C3C=CC(C3)C23CCCC13
InChIInChI=1S/C20H32BNO2Si.C2H6/c1-19(2,3)25(4,5)24-12-15-17-13-8-9-14(11-13)20(17)10-6-7-16(20)22(15)18(21)23;1-2/h8-9,13-17H,6-7,10-12H2,1-5H3;1-2H3
InChIKeyHCRJQYNNEWYLID-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.37
Rot. Bonds3

About CID 91495673

CID 91495673 (PubChem CID 91495673) has the molecular formula C22H38BNO2Si and a molecular weight of 387.45 g/mol.

Molecular Properties

Compound NameCID 91495673
PubChem CID91495673
Molecular FormulaC22H38BNO2Si
Molecular Weight387.45 g/mol
Exact Mass387.28
IUPAC Name—
SMILESCC.[B]C(=O)N1C(CO[Si](C)(C)C(C)(C)C)C2C3C=CC(C3)C23CCCC13
InChIInChI=1S/C20H32BNO2Si.C2H6/c1-19(2,3)25(4,5)24-12-15-17-13-8-9-14(11-13)20(17)10-6-7-16(20)22(15)18(21)23;1-2/h8-9,13-17H,6-7,10-12H2,1-5H3;1-2H3
InChIKeyHCRJQYNNEWYLID-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91495673?
The IUPAC name of CID 91495673 (CID 91495673) is not available.
What is the SMILES notation for CID 91495673?
The canonical SMILES for CID 91495673 is CC.[B]C(=O)N1C(CO[Si](C)(C)C(C)(C)C)C2C3C=CC(C3)C23CCCC13.
What is the InChIKey of CID 91495673?
The InChIKey is HCRJQYNNEWYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO2Si.C2H6/c1-19(2,3)25(4,5)24-12-15-17-13-8-9-14(11-13)20(17)10-6-7-16(20)22(15)18(21)23;1-2/h8-9,13-17H,6-7,10-12H2,1-5H3;1-2H3.
What are the key properties of CID 91495673?
CID 91495673 has a molecular weight of 387.45 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91495673 is sourced from PubChem (CID 91495673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).