2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine

C32H26IrN2O-2 — CID 164798098

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
SMILESCC(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C18H12NO.C14H14N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h2-6,8-11H,1H3;3-6,8-11H,1-2H3;/q2*-1;
InChIKeyGBWDRRQPVCEPKR-UHFFFAOYSA-N
MW646.79 g/mol
LogP8.43
Rot. Bonds3

About 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine (PubChem CID 164798098) has the molecular formula C32H26IrN2O-2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
PubChem CID164798098
Molecular FormulaC32H26IrN2O-2
Molecular Weight646.79 g/mol
Exact Mass647.17
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
SMILESCC(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C18H12NO.C14H14N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h2-6,8-11H,1H3;3-6,8-11H,1-2H3;/q2*-1;
InChIKeyGBWDRRQPVCEPKR-UHFFFAOYSA-N
XLogP8.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 58.43
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

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)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686759
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);iridium;iridium(3+);methanol
CID 159538148
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
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)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
iridium;2-phenyl-5-propan-2-ylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-1-yl]silane
CID 155608708
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-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686807

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine (CID 164798098) is 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine is CC(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine?
The InChIKey is GBWDRRQPVCEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO.C14H14N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h2-6,8-11H,1H3;3-6,8-11H,1-2H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine?
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine has a molecular weight of 646.79 g/mol, XLogP of 8.43, 3 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-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine is sourced from PubChem (CID 164798098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).