CID 154668151

C25H47BF2OS — CID 154668151

IUPAC—
SMILESCC(C)(O)C(C)(C)S.CCC.CCCC(C)C(F)(F)CC.[B]c1cccc(CC)c1
InChIInChI=1S/C8H9B.C8H16F2.C6H14OS.C3H8/c1-2-7-4-3-5-8(9)6-7;1-4-6-7(3)8(9,10)5-2;1-5(2,7)6(3,4)8;1-3-2/h3-6H,2H2,1H3;7H,4-6H2,1-3H3;7-8H,1-4H3;3H2,1-2H3
InChIKeyGEJBELJTTWGZPQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP7.39
Rot. Bonds6

About CID 154668151

CID 154668151 (PubChem CID 154668151) has the molecular formula C25H47BF2OS and a molecular weight of 444.53 g/mol.

Molecular Properties

Compound NameCID 154668151
PubChem CID154668151
Molecular FormulaC25H47BF2OS
Molecular Weight444.53 g/mol
Exact Mass444.34
IUPAC Name—
SMILESCC(C)(O)C(C)(C)S.CCC.CCCC(C)C(F)(F)CC.[B]c1cccc(CC)c1
InChIInChI=1S/C8H9B.C8H16F2.C6H14OS.C3H8/c1-2-7-4-3-5-8(9)6-7;1-4-6-7(3)8(9,10)5-2;1-5(2,7)6(3,4)8;1-3-2/h3-6H,2H2,1H3;7H,4-6H2,1-3H3;7-8H,1-4H3;3H2,1-2H3
InChIKeyGEJBELJTTWGZPQ-UHFFFAOYSA-N
XLogP7.39
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154668151?
The IUPAC name of CID 154668151 (CID 154668151) is not available.
What is the SMILES notation for CID 154668151?
The canonical SMILES for CID 154668151 is CC(C)(O)C(C)(C)S.CCC.CCCC(C)C(F)(F)CC.[B]c1cccc(CC)c1.
What is the InChIKey of CID 154668151?
The InChIKey is GEJBELJTTWGZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9B.C8H16F2.C6H14OS.C3H8/c1-2-7-4-3-5-8(9)6-7;1-4-6-7(3)8(9,10)5-2;1-5(2,7)6(3,4)8;1-3-2/h3-6H,2H2,1H3;7H,4-6H2,1-3H3;7-8H,1-4H3;3H2,1-2H3.
What are the key properties of CID 154668151?
CID 154668151 has a molecular weight of 444.53 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154668151 is sourced from PubChem (CID 154668151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).