CID 177303050

C32H19BFIrN2Y-4 — CID 177303050

IUPAC—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C21H12N.C11H7FN.B.Ir.Y/c1-2-7-17-14-19(12-11-16(17)6-1)18-8-5-9-20(15-18)21-10-3-4-13-22-21;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;/h1-8,10-13H;1-4,6-8H;;;/q-3;-1;;;
InChIKeyGFPKJYAJWWETPH-UHFFFAOYSA-N
MW742.45 g/mol
LogP7.27
Rot. Bonds3

About CID 177303050

CID 177303050 (PubChem CID 177303050) has the molecular formula C32H19BFIrN2Y-4 and a molecular weight of 742.45 g/mol.

Molecular Properties

Compound NameCID 177303050
PubChem CID177303050
Molecular FormulaC32H19BFIrN2Y-4
Molecular Weight742.45 g/mol
Exact Mass743.03
IUPAC Name—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C21H12N.C11H7FN.B.Ir.Y/c1-2-7-17-14-19(12-11-16(17)6-1)18-8-5-9-20(15-18)21-10-3-4-13-22-21;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;/h1-8,10-13H;1-4,6-8H;;;/q-3;-1;;;
InChIKeyGFPKJYAJWWETPH-UHFFFAOYSA-N
XLogP7.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.45
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 177303105
CID 177303105
CID 177303149
CID 177303149
2-[3-(1H-naphthalen-1-id-2-yl)benzene-2,4-diid-1-yl]-1H-naphthalen-1-ide;bis(yttrium)
CID 153293154
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;methyl-(2-methylphosphanylphenyl)phosphane
CID 23531572
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid
CID 91867153
CID 176583994
CID 176583994
CID 176728737
CID 176728737
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
CID 177303060
CID 177303060
CID 176728701
CID 176728701
bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(platinum(2+));bis(pyrido[2,3-b]indol-9-ide)
CID 176621893

Frequently Asked Questions

What is the IUPAC name of CID 177303050?
The IUPAC name of CID 177303050 (CID 177303050) is not available.
What is the SMILES notation for CID 177303050?
The canonical SMILES for CID 177303050 is Fc1c[c-]c(-c2ccccn2)cc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1ccccn1.
What is the InChIKey of CID 177303050?
The InChIKey is GFPKJYAJWWETPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C11H7FN.B.Ir.Y/c1-2-7-17-14-19(12-11-16(17)6-1)18-8-5-9-20(15-18)21-10-3-4-13-22-21;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;/h1-8,10-13H;1-4,6-8H;;;/q-3;-1;;;.
What are the key properties of CID 177303050?
CID 177303050 has a molecular weight of 742.45 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303050 is sourced from PubChem (CID 177303050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).