2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine

C43H32IrN2S-2 — CID 162708577

IUPAC2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILESCC(C)(c1ccccc1)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C26H20NS.C17H12N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-23(27-17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h3-12,14-17H,1-2H3;1-9,11-13H;/q2*-1;
InChIKeyQTXZXQDYFYKTML-UHFFFAOYSA-N
MW801.03 g/mol
LogP11.46
Rot. Bonds5

About 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine

2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine (PubChem CID 162708577) has the molecular formula C43H32IrN2S-2 and a molecular weight of 801.03 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
PubChem CID162708577
Molecular FormulaC43H32IrN2S-2
Molecular Weight801.03 g/mol
Exact Mass801.19
IUPAC Name2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILESCC(C)(c1ccccc1)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C26H20NS.C17H12N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-23(27-17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h3-12,14-17H,1-2H3;1-9,11-13H;/q2*-1;
InChIKeyQTXZXQDYFYKTML-UHFFFAOYSA-N
XLogP11.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.03
LogP ≤ 511.46
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

2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709310
4-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425350
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(2,3,3-trimethylbutan-2-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574432
iridium;4-phenyl-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575307
2-(8-tert-butyl-6-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166573374
4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574875
iridium;4-methyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166573854
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575790
iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane
CID 162708543
4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576018
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine (CID 162708577) is 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine.
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine is CC(C)(c1ccccc1)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The InChIKey is QTXZXQDYFYKTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20NS.C17H12N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-23(27-17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h3-12,14-17H,1-2H3;1-9,11-13H;/q2*-1;.
What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine?
2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine has a molecular weight of 801.03 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 162708577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).