5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine

C42H38IrN2O-2 — CID 167357599

IUPAC5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILESCC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1
InChIInChI=1S/C23H14NO.C19H24N.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;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h1-12,14-15H;7,9-13H,1-6H3;/q2*-1;
InChIKeyKYOCTFGISGETJC-UHFFFAOYSA-N
MW779.00 g/mol
LogP11.26
Rot. Bonds3

About 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine

5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine (PubChem CID 167357599) has the molecular formula C42H38IrN2O-2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine.

Molecular Properties

Compound Name5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
PubChem CID167357599
Molecular FormulaC42H38IrN2O-2
Molecular Weight779.00 g/mol
Exact Mass779.26
IUPAC Name5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILESCC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1
InChIInChI=1S/C23H14NO.C19H24N.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;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h1-12,14-15H;7,9-13H,1-6H3;/q2*-1;
InChIKeyKYOCTFGISGETJC-UHFFFAOYSA-N
XLogP11.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 511.26
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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-5-propan-2-ylpyridine
CID 164797977
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
4-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 171723980
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
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium
CID 168794153
2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-phenylpyridine;iridium;trimethyl-[6-[4-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162707338
4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 170520943
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168843125
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168730311

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The IUPAC name of 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) is 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine.
What is the SMILES notation for 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The canonical SMILES for 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine is CC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1.
What is the InChIKey of 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The InChIKey is KYOCTFGISGETJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NO.C19H24N.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;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h1-12,14-15H;7,9-13H,1-6H3;/q2*-1;.
What are the key properties of 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine?
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine has a molecular weight of 779.00 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine is sourced from PubChem (CID 167357599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).