2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)

C39H26IrN3S — CID 59500162

IUPAC2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
SMILES[Ir+3].[c-]1cc2c(cc1-c1ccccn1)sc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10NS.2C11H8N.Ir/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-11H;2*1-6,8-9H;/q3*-1;+3
InChIKeyHJOLYHLWYXUROH-UHFFFAOYSA-N
MW760.94 g/mol
LogP10.01
Rot. Bonds3

About 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)

2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59500162) has the molecular formula C39H26IrN3S and a molecular weight of 760.94 g/mol. Its IUPAC name is 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

Compound Name2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
PubChem CID59500162
Molecular FormulaC39H26IrN3S
Molecular Weight760.94 g/mol
Exact Mass761.15
IUPAC Name2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
SMILES[Ir+3].[c-]1cc2c(cc1-c1ccccn1)sc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10NS.2C11H8N.Ir/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-11H;2*1-6,8-9H;/q3*-1;+3
InChIKeyHJOLYHLWYXUROH-UHFFFAOYSA-N
XLogP10.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine) with MolForge

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Related Compounds

1-[2-(piperidin-1-yl)ethyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329363
1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427
rac-N,N-dimethyl-2-(3-(1-(6-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11681378
rac-N,N-dimethyl-2-(3-(1-(4-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11702578
2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137648186
2-(Benzo(b)thiophen-2-yl)pyridine
CID 11505853
(-)-(R)-N,N-dimethyl-2-(3-(1-(2-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 46884155

Frequently Asked Questions

What is the IUPAC name of 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
The IUPAC name of 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine) (CID 59500162) is 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine).
What is the SMILES notation for 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
The canonical SMILES for 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine) is [Ir+3].[c-]1cc2c(cc1-c1ccccn1)sc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
The InChIKey is HJOLYHLWYXUROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.2C11H8N.Ir/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-11H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 760.94 g/mol, XLogP of 10.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-dibenzothiophen-2-id-3-yl)pyridine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59500162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).