CID 58036286

C14H8BF2N6 — CID 58036286

IUPAC—
SMILES[C-]#[N+]c1cc(N2[B]N(c3cc([N+]#[C-])c(F)cn3)CC2)ncc1F
InChIInChI=1S/C14H8BF2N6/c1-18-11-5-13(20-7-9(11)16)22-3-4-23(15-22)14-6-12(19-2)10(17)8-21-14/h5-8H,3-4H2
InChIKeyOAWASXGFVQTHPE-UHFFFAOYSA-N
MW309.07 g/mol
LogP2.72
Rot. Bonds2

About CID 58036286

CID 58036286 (PubChem CID 58036286) has the molecular formula C14H8BF2N6 and a molecular weight of 309.07 g/mol.

Molecular Properties

Compound NameCID 58036286
PubChem CID58036286
Molecular FormulaC14H8BF2N6
Molecular Weight309.07 g/mol
Exact Mass309.09
IUPAC Name—
SMILES[C-]#[N+]c1cc(N2[B]N(c3cc([N+]#[C-])c(F)cn3)CC2)ncc1F
InChIInChI=1S/C14H8BF2N6/c1-18-11-5-13(20-7-9(11)16)22-3-4-23(15-22)14-6-12(19-2)10(17)8-21-14/h5-8H,3-4H2
InChIKeyOAWASXGFVQTHPE-UHFFFAOYSA-N
XLogP2.72
TPSA40.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.07
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58036286?
The IUPAC name of CID 58036286 (CID 58036286) is not available.
What is the SMILES notation for CID 58036286?
The canonical SMILES for CID 58036286 is [C-]#[N+]c1cc(N2[B]N(c3cc([N+]#[C-])c(F)cn3)CC2)ncc1F.
What is the InChIKey of CID 58036286?
The InChIKey is OAWASXGFVQTHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF2N6/c1-18-11-5-13(20-7-9(11)16)22-3-4-23(15-22)14-6-12(19-2)10(17)8-21-14/h5-8H,3-4H2.
What are the key properties of CID 58036286?
CID 58036286 has a molecular weight of 309.07 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036286 is sourced from PubChem (CID 58036286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).