1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium

C43H44IrNOPS-2 — CID 164702137

IUPAC1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium
SMILESO=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C26H34OP.C17H10NS.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-4,18-23H,6-17H2;1-7,9-11H;/q2*-1;
InChIKeyWMWLRVOJXLPXJQ-UHFFFAOYSA-N
MW846.09 g/mol
LogP11.33
Rot. Bonds4

About 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium

1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium (PubChem CID 164702137) has the molecular formula C43H44IrNOPS-2 and a molecular weight of 846.09 g/mol. Its IUPAC name is 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium.

Molecular Properties

Compound Name1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium
PubChem CID164702137
Molecular FormulaC43H44IrNOPS-2
Molecular Weight846.09 g/mol
Exact Mass846.25
IUPAC Name1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium
SMILESO=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C26H34OP.C17H10NS.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-4,18-23H,6-17H2;1-7,9-11H;/q2*-1;
InChIKeyWMWLRVOJXLPXJQ-UHFFFAOYSA-N
XLogP11.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 511.33
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

1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline
CID 164702262
2-(3H-dibenzofuran-3-id-4-yl)pyridine;diphenylphosphorylbenzene;iridium
CID 164702147
4-cyclopropyl-2-phenylpyridine;iridium;trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-1-yl)silane
CID 155608653
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
dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
CID 164702277
4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425350
6-(3H-dibenzothiophen-3-id-4-yl)-5-phenylimidazo[4,5-c]pyridazine;iridium;2-phenylpyridine
CID 164826092
2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425252
2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162708577
iridium;2-phenyl-5-propan-2-ylpyridine;trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-3-yl)silane
CID 155608718
diphenylphosphorylbenzene;iridium;9-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide
CID 164702154
tris(4-cyclohexyl-2-phenylpyridine);tris(iridium);trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-2-yl)silane;trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-3-yl)silane;trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-4-yl)silane
CID 158093741

Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium?
The IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium (CID 164702137) is 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium.
What is the SMILES notation for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium?
The canonical SMILES for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium is O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.
What is the InChIKey of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium?
The InChIKey is WMWLRVOJXLPXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34OP.C17H10NS.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-4,18-23H,6-17H2;1-7,9-11H;/q2*-1;.
What are the key properties of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium?
1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium has a molecular weight of 846.09 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium is sourced from PubChem (CID 164702137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).