CID 88515230

C28H30BFN2 — CID 88515230

IUPAC—
SMILESCCc1cc(F)cc(Cc2ncc[nH]2)c1.[B]CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17B.C12H13FN2/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15;1-2-9-5-10(7-11(13)6-9)8-12-14-3-4-15-12/h1-6,8-11,16H,7,12-13H2;3-7H,2,8H2,1H3,(H,14,15)
InChIKeyKDNGCQPXGRVCNR-UHFFFAOYSA-N
MW424.37 g/mol
LogP6.89
Rot. Bonds8

About CID 88515230

CID 88515230 (PubChem CID 88515230) has the molecular formula C28H30BFN2 and a molecular weight of 424.37 g/mol.

Molecular Properties

Compound NameCID 88515230
PubChem CID88515230
Molecular FormulaC28H30BFN2
Molecular Weight424.37 g/mol
Exact Mass424.25
IUPAC Name—
SMILESCCc1cc(F)cc(Cc2ncc[nH]2)c1.[B]CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17B.C12H13FN2/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15;1-2-9-5-10(7-11(13)6-9)8-12-14-3-4-15-12/h1-6,8-11,16H,7,12-13H2;3-7H,2,8H2,1H3,(H,14,15)
InChIKeyKDNGCQPXGRVCNR-UHFFFAOYSA-N
XLogP6.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 88515230?
The IUPAC name of CID 88515230 (CID 88515230) is not available.
What is the SMILES notation for CID 88515230?
The canonical SMILES for CID 88515230 is CCc1cc(F)cc(Cc2ncc[nH]2)c1.[B]CCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 88515230?
The InChIKey is KDNGCQPXGRVCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17B.C12H13FN2/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15;1-2-9-5-10(7-11(13)6-9)8-12-14-3-4-15-12/h1-6,8-11,16H,7,12-13H2;3-7H,2,8H2,1H3,(H,14,15).
What are the key properties of CID 88515230?
CID 88515230 has a molecular weight of 424.37 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515230 is sourced from PubChem (CID 88515230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).