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

C44H40IrN2O-2 — CID 162707719

IUPAC4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
SMILESCc1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1Cc1ccccc1.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C25H18NO.C19H22N.Ir/c1-17-16-26-23(15-19(17)14-18-8-3-2-4-9-18)22-12-7-11-21-20-10-5-6-13-24(20)27-25(21)22;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-11,13,15-16H,14H2,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;
InChIKeyOKJAJJKQLZYWDD-UHFFFAOYSA-N
MW805.03 g/mol
LogP11.32
Rot. Bonds6

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

4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium (PubChem CID 162707719) has the molecular formula C44H40IrN2O-2 and a molecular weight of 805.03 g/mol. Its IUPAC name is 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium.

Molecular Properties

Compound Name4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
PubChem CID162707719
Molecular FormulaC44H40IrN2O-2
Molecular Weight805.03 g/mol
Exact Mass805.28
IUPAC Name4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
SMILESCc1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1Cc1ccccc1.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C25H18NO.C19H22N.Ir/c1-17-16-26-23(15-19(17)14-18-8-3-2-4-9-18)22-12-7-11-21-20-10-5-6-13-24(20)27-25(21)22;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-11,13,15-16H,14H2,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;
InChIKeyOKJAJJKQLZYWDD-UHFFFAOYSA-N
XLogP11.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.03
LogP ≤ 511.32
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-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274
5-benzyl-2-phenylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-phenylpyridine;iridium
CID 162707093
4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 162708012
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577406
1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156658376
2-(3H-dibenzofuran-3-id-2-yl)-5-methyl-4-(pyridin-4-ylmethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710128
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzofuran-4-ylbenzimidazole;iridium
CID 156657667
2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162710050
4-benzyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;octakis(4-benzyl-2-phenylpyridine);4-(cyclopentylmethyl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-(2,2-dimethylpropyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(2,2-dimethylpropyl)pyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-methyl-5-phenylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-phenylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-propan-2-ylpyridine;octakis(iridium)
CID 163533134
4-(cyclopentylmethyl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575064
4-cyclohexyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155612157
4-(cyclohexylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166573573

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
The IUPAC name of 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium (CID 162707719) is 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium.
What is the SMILES notation for 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
The canonical SMILES for 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium is Cc1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1Cc1ccccc1.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].
What is the InChIKey of 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
The InChIKey is OKJAJJKQLZYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO.C19H22N.Ir/c1-17-16-26-23(15-19(17)14-18-8-3-2-4-9-18)22-12-7-11-21-20-10-5-6-13-24(20)27-25(21)22;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-11,13,15-16H,14H2,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;.
What are the key properties of 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium has a molecular weight of 805.03 g/mol, XLogP of 11.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium is sourced from PubChem (CID 162707719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).