4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine

C37H28IrN2O-2 — CID 164797511

IUPAC4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1
InChIInChI=1S/C23H14NO.C14H14N.Ir/c1-2-8-16(9-3-1)17-10-6-11-18-19-12-7-13-20(23(19)25-22(17)18)21-14-4-5-15-24-21;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-12,14-15H;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyPMNPMEYSHYJSON-UHFFFAOYSA-N
MW708.86 g/mol
LogP9.59
Rot. Bonds3

About 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine (PubChem CID 164797511) has the molecular formula C37H28IrN2O-2 and a molecular weight of 708.86 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
PubChem CID164797511
Molecular FormulaC37H28IrN2O-2
Molecular Weight708.86 g/mol
Exact Mass709.18
IUPAC Name4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1
InChIInChI=1S/C23H14NO.C14H14N.Ir/c1-2-8-16(9-3-1)17-10-6-11-18-19-12-7-13-20(23(19)25-22(17)18)21-14-4-5-15-24-21;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-12,14-15H;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyPMNPMEYSHYJSON-UHFFFAOYSA-N
XLogP9.59
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 167357599
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-4-propan-2-ylpyridine
CID 164797671
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-5-propan-2-ylpyridine
CID 164797977
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162707680
8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168827989
4-(8,16-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-phenylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802847
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168843071
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 162710240

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine (CID 164797511) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine.
What is the SMILES notation for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1.
What is the InChIKey of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The InChIKey is PMNPMEYSHYJSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NO.C14H14N.Ir/c1-2-8-16(9-3-1)17-10-6-11-18-19-12-7-13-20(23(19)25-22(17)18)21-14-4-5-15-24-21;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-12,14-15H;4-6,8-9H,1-3H3;/q2*-1;.
What are the key properties of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine has a molecular weight of 708.86 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine is sourced from PubChem (CID 164797511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).