2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine

C73H58IrN3O — CID 171438318

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine
SMILESCc1cc(C2CCC(C)(C)CC2)ccc1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C.[Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2-c2ccccc2-c2ccccc2-c2cc[c-]c(-c3ccccn3)c2)ccn1
InChIInChI=1S/C40H26N2.C33H32NO.Ir/c1-2-13-29(14-3-1)40-28-31(24-26-42-40)34-18-5-7-20-36(34)38-22-9-8-21-37(38)35-19-6-4-17-33(35)30-15-12-16-32(27-30)39-23-10-11-25-41-39;1-21-18-24(23-14-16-33(3,4)17-15-23)12-13-25(21)29-19-30(34-20-22(29)2)28-10-7-9-27-26-8-5-6-11-31(26)35-32(27)28;/h1-13,15,17-28H;5-9,11-13,18-20,23H,14-17H2,1-4H3;/q-2;-1;+3
InChIKeyLETSFFPOLPNULK-UHFFFAOYSA-N
MW1185.50 g/mol
LogP19.49
Rot. Bonds9

About 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine

2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine (PubChem CID 171438318) has the molecular formula C73H58IrN3O and a molecular weight of 1185.50 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine
PubChem CID171438318
Molecular FormulaC73H58IrN3O
Molecular Weight1185.50 g/mol
Exact Mass1185.42
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine
SMILESCc1cc(C2CCC(C)(C)CC2)ccc1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C.[Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2-c2ccccc2-c2ccccc2-c2cc[c-]c(-c3ccccn3)c2)ccn1
InChIInChI=1S/C40H26N2.C33H32NO.Ir/c1-2-13-29(14-3-1)40-28-31(24-26-42-40)34-18-5-7-20-36(34)38-22-9-8-21-37(38)35-19-6-4-17-33(35)30-15-12-16-32(27-30)39-23-10-11-25-41-39;1-21-18-24(23-14-16-33(3,4)17-15-23)12-13-25(21)29-19-30(34-20-22(29)2)28-10-7-9-27-26-8-5-6-11-31(26)35-32(27)28;/h1-13,15,17-28H;5-9,11-13,18-20,23H,14-17H2,1-4H3;/q-2;-1;+3
InChIKeyLETSFFPOLPNULK-UHFFFAOYSA-N
XLogP19.49
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.50
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine with MolForge

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
CID 167337854
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166503396
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
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
2-[3-(4,4-dimethylcyclohexyl)benzene-6-id-1-yl]-4,5-dimethylpyridine;4-(2,4-dimethylphenyl)-5-methyl-2-phenylpyridine;platinum(2+)
CID 162771088
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
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
CID 169040326
CID 169040326
1-[7-(4,4-dimethylcyclohexyl)-2-(3-methyl-2H-imidazol-2-id-1-yl)-3H-dibenzofuran-3-id-4-yl]-3-methyl-2H-imidazol-2-ide;2,6-di(phenyl)-4-trispiro[5.2.2.512.29.26]henicosan-15-ylpyridine;iridium;bis(iridium(3+));4-[4-(4-methylphenyl)phenyl]-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(4-methylphenyl)-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine;4-(4-phenylphenyl)-2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 162248402

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine (CID 171438318) is 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine is Cc1cc(C2CCC(C)(C)CC2)ccc1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C.[Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2-c2ccccc2-c2ccccc2-c2cc[c-]c(-c3ccccn3)c2)ccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine?
The InChIKey is LETSFFPOLPNULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2.C33H32NO.Ir/c1-2-13-29(14-3-1)40-28-31(24-26-42-40)34-18-5-7-20-36(34)38-22-9-8-21-37(38)35-19-6-4-17-33(35)30-15-12-16-32(27-30)39-23-10-11-25-41-39;1-21-18-24(23-14-16-33(3,4)17-15-23)12-13-25(21)29-19-30(34-20-22(29)2)28-10-7-9-27-26-8-5-6-11-31(26)35-32(27)28;/h1-13,15,17-28H;5-9,11-13,18-20,23H,14-17H2,1-4H3;/q-2;-1;+3.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine?
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine has a molecular weight of 1185.50 g/mol, XLogP of 19.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 171438318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).