CID 89043465

C18H12BFN4OS — CID 89043465

IUPAC—
SMILES[B]c1cc2cnc(Nc3cccc(F)c3)nc2cc1OCc1nccs1
InChIInChI=1S/C18H12BFN4OS/c19-14-6-11-9-22-18(23-13-3-1-2-12(20)7-13)24-15(11)8-16(14)25-10-17-21-4-5-26-17/h1-9H,10H2,(H,22,23,24)
InChIKeyJUZUXEWVKPRHIT-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.34
Rot. Bonds5

About CID 89043465

CID 89043465 (PubChem CID 89043465) has the molecular formula C18H12BFN4OS and a molecular weight of 362.20 g/mol.

Molecular Properties

Compound NameCID 89043465
PubChem CID89043465
Molecular FormulaC18H12BFN4OS
Molecular Weight362.20 g/mol
Exact Mass362.08
IUPAC Name—
SMILES[B]c1cc2cnc(Nc3cccc(F)c3)nc2cc1OCc1nccs1
InChIInChI=1S/C18H12BFN4OS/c19-14-6-11-9-22-18(23-13-3-1-2-12(20)7-13)24-15(11)8-16(14)25-10-17-21-4-5-26-17/h1-9H,10H2,(H,22,23,24)
InChIKeyJUZUXEWVKPRHIT-UHFFFAOYSA-N
XLogP3.34
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89043465?
The IUPAC name of CID 89043465 (CID 89043465) is not available.
What is the SMILES notation for CID 89043465?
The canonical SMILES for CID 89043465 is [B]c1cc2cnc(Nc3cccc(F)c3)nc2cc1OCc1nccs1.
What is the InChIKey of CID 89043465?
The InChIKey is JUZUXEWVKPRHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BFN4OS/c19-14-6-11-9-22-18(23-13-3-1-2-12(20)7-13)24-15(11)8-16(14)25-10-17-21-4-5-26-17/h1-9H,10H2,(H,22,23,24).
What are the key properties of CID 89043465?
CID 89043465 has a molecular weight of 362.20 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89043465 is sourced from PubChem (CID 89043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).