2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium

C47H30IrNO2P-2 — CID 164702145

IUPAC2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium
SMILESO=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C30H20OP.C17H10NO.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-17,19-21H;1-7,9-11H;/q2*-1;
InChIKeyULWZGUFAPUSHFX-UHFFFAOYSA-N
MW863.95 g/mol
LogP11.03
Rot. Bonds4

About 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium

2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium (PubChem CID 164702145) has the molecular formula C47H30IrNO2P-2 and a molecular weight of 863.95 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium
PubChem CID164702145
Molecular FormulaC47H30IrNO2P-2
Molecular Weight863.95 g/mol
Exact Mass864.17
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium
SMILESO=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C30H20OP.C17H10NO.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-17,19-21H;1-7,9-11H;/q2*-1;
InChIKeyULWZGUFAPUSHFX-UHFFFAOYSA-N
XLogP11.03
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.95
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)pyridine;diphenylphosphorylbenzene;iridium
CID 164702147
3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-phenylpyridine
CID 164702155
3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide
CID 164702110
2-(3H-dibenzofuran-3-id-4-yl)-5-(2-methylpropyl)quinoline;2-(3H-dibenzofuran-3-id-4-yl)quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tetrakis(3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide);tetrakis(iridium)
CID 163724410
3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 164702200
2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;pentakis(diphenylphosphorylbenzene);pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinoline
CID 163819827
2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710192
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 177279388
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium
CID 171576776
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162708197
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium (CID 164702145) is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium is O=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium?
The InChIKey is ULWZGUFAPUSHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20OP.C17H10NO.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-17,19-21H;1-7,9-11H;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium?
2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium has a molecular weight of 863.95 g/mol, XLogP of 11.03, 4 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)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium is sourced from PubChem (CID 164702145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).