CID 176753067

C31H16FIrN3O-2 — CID 176753067

IUPAC—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[C-]#[N+]c1cccc2oc3c4ccc[c-]c4c4ncccc4c3c12.[Ir]
InChIInChI=1S/C20H9N2O.C11H7FN.Ir/c1-21-15-9-4-10-16-18(15)17-14-8-5-11-22-19(14)12-6-2-3-7-13(12)20(17)23-16;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h2-5,7-11H;1-4,6-8H;/q2*-1;
InChIKeyJHJNUPAFMYVMTM-UHFFFAOYSA-N
MW657.70 g/mol
LogP8.32
Rot. Bonds1

About CID 176753067

CID 176753067 (PubChem CID 176753067) has the molecular formula C31H16FIrN3O-2 and a molecular weight of 657.70 g/mol.

Molecular Properties

Compound NameCID 176753067
PubChem CID176753067
Molecular FormulaC31H16FIrN3O-2
Molecular Weight657.70 g/mol
Exact Mass658.09
IUPAC Name—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[C-]#[N+]c1cccc2oc3c4ccc[c-]c4c4ncccc4c3c12.[Ir]
InChIInChI=1S/C20H9N2O.C11H7FN.Ir/c1-21-15-9-4-10-16-18(15)17-14-8-5-11-22-19(14)12-6-2-3-7-13(12)20(17)23-16;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h2-5,7-11H;1-4,6-8H;/q2*-1;
InChIKeyJHJNUPAFMYVMTM-UHFFFAOYSA-N
XLogP8.32
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;methyl-(2-methylphosphanylphenyl)phosphane
CID 23531572
bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(platinum(2+));bis(pyrido[2,3-b]indol-9-ide)
CID 176621893
CID 176588713
CID 176588713
2-(9-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464733
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464747
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169300813
CID 177303050
CID 177303050
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812
2-(6-fluoro-7-isocyanodibenzofuran-4-yl)pyridine
CID 154616033

Frequently Asked Questions

What is the IUPAC name of CID 176753067?
The IUPAC name of CID 176753067 (CID 176753067) is not available.
What is the SMILES notation for CID 176753067?
The canonical SMILES for CID 176753067 is Fc1c[c-]c(-c2ccccn2)cc1.[C-]#[N+]c1cccc2oc3c4ccc[c-]c4c4ncccc4c3c12.[Ir].
What is the InChIKey of CID 176753067?
The InChIKey is JHJNUPAFMYVMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9N2O.C11H7FN.Ir/c1-21-15-9-4-10-16-18(15)17-14-8-5-11-22-19(14)12-6-2-3-7-13(12)20(17)23-16;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h2-5,7-11H;1-4,6-8H;/q2*-1;.
What are the key properties of CID 176753067?
CID 176753067 has a molecular weight of 657.70 g/mol, XLogP of 8.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176753067 is sourced from PubChem (CID 176753067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).