CID 88515154

C23H23BF6N2 — CID 88515154

IUPAC—
SMILESCCc1nc[nH]c1CC.[B]CC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11BF6.C7H12N2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;1-3-6-7(4-2)9-5-8-6/h1-8,14H,9H2;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyAQNHVTRICOBJRQ-UHFFFAOYSA-N
MW452.25 g/mol
LogP6.98
Rot. Bonds5

About CID 88515154

CID 88515154 (PubChem CID 88515154) has the molecular formula C23H23BF6N2 and a molecular weight of 452.25 g/mol.

Molecular Properties

Compound NameCID 88515154
PubChem CID88515154
Molecular FormulaC23H23BF6N2
Molecular Weight452.25 g/mol
Exact Mass452.19
IUPAC Name—
SMILESCCc1nc[nH]c1CC.[B]CC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11BF6.C7H12N2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;1-3-6-7(4-2)9-5-8-6/h1-8,14H,9H2;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyAQNHVTRICOBJRQ-UHFFFAOYSA-N
XLogP6.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.25
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88515154?
The IUPAC name of CID 88515154 (CID 88515154) is not available.
What is the SMILES notation for CID 88515154?
The canonical SMILES for CID 88515154 is CCc1nc[nH]c1CC.[B]CC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 88515154?
The InChIKey is AQNHVTRICOBJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF6.C7H12N2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;1-3-6-7(4-2)9-5-8-6/h1-8,14H,9H2;5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of CID 88515154?
CID 88515154 has a molecular weight of 452.25 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515154 is sourced from PubChem (CID 88515154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).