bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine

C53H44IrN3O2 — CID 167425260

IUPACbis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C21H18NO.C11H8N.Ir/c2*1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*4-8,10-13H,1-3H3;1-6,8-9H;/q3*-1;+3
InChIKeyLCJVUGKQLBDRKQ-UHFFFAOYSA-N
MW947.17 g/mol
LogP14.04
Rot. Bonds3

About bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine

bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine (PubChem CID 167425260) has the molecular formula C53H44IrN3O2 and a molecular weight of 947.17 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Namebis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
PubChem CID167425260
Molecular FormulaC53H44IrN3O2
Molecular Weight947.17 g/mol
Exact Mass947.31
IUPAC Namebis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C21H18NO.C11H8N.Ir/c2*1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*4-8,10-13H,1-3H3;1-6,8-9H;/q3*-1;+3
InChIKeyLCJVUGKQLBDRKQ-UHFFFAOYSA-N
XLogP14.04
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.17
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
CID 172534963
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 167425271
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162708806
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162708497
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one
CID 171590578
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162707564
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine?
The IUPAC name of bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine (CID 167425260) is bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine.
What is the SMILES notation for bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine?
The canonical SMILES for bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine?
The InChIKey is LCJVUGKQLBDRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18NO.C11H8N.Ir/c2*1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*4-8,10-13H,1-3H3;1-6,8-9H;/q3*-1;+3.
What are the key properties of bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine?
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine has a molecular weight of 947.17 g/mol, XLogP of 14.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 167425260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).