5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine

C31H25IrN3O-2 — CID 172534963

IUPAC5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1cnnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H17N2O.C11H8N.Ir/c1-20(2,3)13-11-17(22-21-12-13)16-9-6-8-15-14-7-4-5-10-18(14)23-19(15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-12H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyUFNFATKHMBNFNG-UHFFFAOYSA-N
MW647.78 g/mol
LogP7.69
Rot. Bonds2

About 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine

5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine (PubChem CID 172534963) has the molecular formula C31H25IrN3O-2 and a molecular weight of 647.78 g/mol. Its IUPAC name is 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
PubChem CID172534963
Molecular FormulaC31H25IrN3O-2
Molecular Weight647.78 g/mol
Exact Mass648.16
IUPAC Name5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1cnnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H17N2O.C11H8N.Ir/c1-20(2,3)13-11-17(22-21-12-13)16-9-6-8-15-14-7-4-5-10-18(14)23-19(15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-12H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyUFNFATKHMBNFNG-UHFFFAOYSA-N
XLogP7.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
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-(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
CID 162452967
CID 162452967
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162708806
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
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine?
The IUPAC name of 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine (CID 172534963) is 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine.
What is the SMILES notation for 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine?
The canonical SMILES for 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine is CC(C)(C)c1cnnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine?
The InChIKey is UFNFATKHMBNFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2O.C11H8N.Ir/c1-20(2,3)13-11-17(22-21-12-13)16-9-6-8-15-14-7-4-5-10-18(14)23-19(15)16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-12H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine?
5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine has a molecular weight of 647.78 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine is sourced from PubChem (CID 172534963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).