2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine

C38H30IrN2O-2 — CID 156686759

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
SMILESCc1ccc(-c2[c-]cc(C(C)C)cc2)nc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C23H14NO.C15H16N.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-11(2)13-5-7-14(8-6-13)15-9-4-12(3)10-16-15;/h1-10,12-15H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyJSZLLURQFQVLBU-UHFFFAOYSA-N
MW722.89 g/mol
LogP10.09
Rot. Bonds4

About 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine

2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine (PubChem CID 156686759) has the molecular formula C38H30IrN2O-2 and a molecular weight of 722.89 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
PubChem CID156686759
Molecular FormulaC38H30IrN2O-2
Molecular Weight722.89 g/mol
Exact Mass723.20
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
SMILESCc1ccc(-c2[c-]cc(C(C)C)cc2)nc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C23H14NO.C15H16N.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-11(2)13-5-7-14(8-6-13)15-9-4-12(3)10-16-15;/h1-10,12-15H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyJSZLLURQFQVLBU-UHFFFAOYSA-N
XLogP10.09
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 510.09
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

iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686914
iridium;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686801
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium
CID 171576776
iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686807
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
CID 166044115
CID 166044115
2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 162708058
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-4-[1-(4-phenylphenyl)ethyl]pyridine;tetrakis(iridium);5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 163930237
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]germane;trimethyl-[4-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]phenyl]silane
CID 166576060
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;4-propan-2-yl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166576767

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine (CID 156686759) is 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine is Cc1ccc(-c2[c-]cc(C(C)C)cc2)nc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?
The InChIKey is JSZLLURQFQVLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NO.C15H16N.Ir/c1-2-7-16(8-3-1)17-13-14-24-21(15-17)20-11-6-10-19-18-9-4-5-12-22(18)25-23(19)20;1-11(2)13-5-7-14(8-6-13)15-9-4-12(3)10-16-15;/h1-10,12-15H;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine has a molecular weight of 722.89 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 156686759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).