CID 58036374

C8H9BIrN3 — CID 58036374

IUPAC—
SMILESCN1[B]N(c2ccccn2)C=C1.[Ir]
InChIInChI=1S/C8H9BN3.Ir/c1-11-6-7-12(9-11)8-4-2-3-5-10-8;/h2-7H,1H3;
InChIKeyWFNDGRFCYHNMON-UHFFFAOYSA-N
MW350.21 g/mol
LogP0.84
Rot. Bonds1

About CID 58036374

CID 58036374 (PubChem CID 58036374) has the molecular formula C8H9BIrN3 and a molecular weight of 350.21 g/mol.

Molecular Properties

Compound NameCID 58036374
PubChem CID58036374
Molecular FormulaC8H9BIrN3
Molecular Weight350.21 g/mol
Exact Mass351.05
IUPAC Name—
SMILESCN1[B]N(c2ccccn2)C=C1.[Ir]
InChIInChI=1S/C8H9BN3.Ir/c1-11-6-7-12(9-11)8-4-2-3-5-10-8;/h2-7H,1H3;
InChIKeyWFNDGRFCYHNMON-UHFFFAOYSA-N
XLogP0.84
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 58036721
CID 58036721
CID 58036679
CID 58036679
CID 58036549
CID 58036549
2-(3-pyridin-2-yl-2H-imidazol-1-yl)pyridine;hydrochloride
CID 173112837
CID 58036455
CID 58036455
methanamine;1-methyl-4-pyridin-2-ylpiperazine
CID 145148686
CID 58036236
CID 58036236
CID 58036706
CID 58036706
iridium;2-(4-methyl-2H-pyrrol-2-id-1-yl)pyridine
CID 58814052
2-(3-fluoro-5H-pyrazol-5-id-1-yl)pyridine;iridium
CID 58814017
3,5-dimethyl-1-pyridin-2-ylpyrazole-4-thiol
CID 97179619
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022

Frequently Asked Questions

What is the IUPAC name of CID 58036374?
The IUPAC name of CID 58036374 (CID 58036374) is not available.
What is the SMILES notation for CID 58036374?
The canonical SMILES for CID 58036374 is CN1[B]N(c2ccccn2)C=C1.[Ir].
What is the InChIKey of CID 58036374?
The InChIKey is WFNDGRFCYHNMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN3.Ir/c1-11-6-7-12(9-11)8-4-2-3-5-10-8;/h2-7H,1H3;.
What are the key properties of CID 58036374?
CID 58036374 has a molecular weight of 350.21 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036374 is sourced from PubChem (CID 58036374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).