4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine

C44H40IrN2O-2 — CID 162708012

IUPAC4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine
SMILESCC(c1ccccc1)c1cccc2oc3c(-c4ccccn4)[c-]ccc3c12.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C25H18NO.C19H22N.Ir/c1-17(18-9-3-2-4-10-18)19-11-8-15-23-24(19)21-13-7-12-20(25(21)27-23)22-14-5-6-16-26-22;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-11,13-17H,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;
InChIKeyIRVJDYQCLCJBEL-UHFFFAOYSA-N
MW805.03 g/mol
LogP11.58
Rot. Bonds6

About 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine

4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine (PubChem CID 162708012) has the molecular formula C44H40IrN2O-2 and a molecular weight of 805.03 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine
PubChem CID162708012
Molecular FormulaC44H40IrN2O-2
Molecular Weight805.03 g/mol
Exact Mass805.28
IUPAC Name4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine
SMILESCC(c1ccccc1)c1cccc2oc3c(-c4ccccn4)[c-]ccc3c12.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C25H18NO.C19H22N.Ir/c1-17(18-9-3-2-4-10-18)19-11-8-15-23-24(19)21-13-7-12-20(25(21)27-23)22-14-5-6-16-26-22;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-11,13-17H,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;
InChIKeyIRVJDYQCLCJBEL-UHFFFAOYSA-N
XLogP11.58
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 ≤ 511.58
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-2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162707719
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;4-methyl-2-phenyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162777009
2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162710050
iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162707539
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
8-[4-(cyclopentylmethyl)-5-propan-2-yl-2-pyridinyl]-2,4-dimethyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 155610713
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577406
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
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162708197
4-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274
CID 168771829
CID 168771829

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine?
The IUPAC name of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine (CID 162708012) is 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine?
The canonical SMILES for 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine is CC(c1ccccc1)c1cccc2oc3c(-c4ccccn4)[c-]ccc3c12.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].
What is the InChIKey of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine?
The InChIKey is IRVJDYQCLCJBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NO.C19H22N.Ir/c1-17(18-9-3-2-4-10-18)19-11-8-15-23-24(19)21-13-7-12-20(25(21)27-23)22-14-5-6-16-26-22;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-11,13-17H,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;.
What are the key properties of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine?
4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine has a molecular weight of 805.03 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-[9-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine is sourced from PubChem (CID 162708012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).