2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine

C43H32IrN2O-2 — CID 162707837

IUPAC2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]cc(Cc3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C31H22NO.C12H10N.Ir/c1-21-18-28(32-20-27(21)23-12-6-3-7-13-23)25-17-16-24(19-22-10-4-2-5-11-22)30-26-14-8-9-15-29(26)33-31(25)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-16,18,20H,19H2,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyICLSSCDQIUNSKM-UHFFFAOYSA-N
MW784.96 g/mol
LogP10.87
Rot. Bonds5

About 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine

2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 162707837) has the molecular formula C43H32IrN2O-2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID162707837
Molecular FormulaC43H32IrN2O-2
Molecular Weight784.96 g/mol
Exact Mass785.22
IUPAC Name2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]cc(Cc3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C31H22NO.C12H10N.Ir/c1-21-18-28(32-20-27(21)23-12-6-3-7-13-23)25-17-16-24(19-22-10-4-2-5-11-22)30-26-14-8-9-15-29(26)33-31(25)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-16,18,20H,19H2,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyICLSSCDQIUNSKM-UHFFFAOYSA-N
XLogP10.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 510.87
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

2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709522
2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 162709141
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;tetrakis(iridium);tetrakis(4-methyl-5-phenyl-2-phenylpyridine)
CID 162181234
5-benzyl-2-phenylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-phenylpyridine;iridium
CID 162707093
iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574508
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-[3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propyl]-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164796923
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
iridium;2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577541
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
4-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274
iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577515
4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578804

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine (CID 162707837) is 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine is Cc1cc(-c2[c-]cc(Cc3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is ICLSSCDQIUNSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO.C12H10N.Ir/c1-21-18-28(32-20-27(21)23-12-6-3-7-13-23)25-17-16-24(19-22-10-4-2-5-11-22)30-26-14-8-9-15-29(26)33-31(25)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-16,18,20H,19H2,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 784.96 g/mol, XLogP of 10.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 162707837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).