2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)

C41H30IrN3S — CID 59500173

IUPAC2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C17H10NS.2C12H10N.Ir/c1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h1-7,9-11H;2*2-7,9H,1H3;/q3*-1;+3
InChIKeyDXJPQEFEDXTLDP-UHFFFAOYSA-N
MW789.00 g/mol
LogP10.63
Rot. Bonds3

About 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)

2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (PubChem CID 59500173) has the molecular formula C41H30IrN3S and a molecular weight of 789.00 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
PubChem CID59500173
Molecular FormulaC41H30IrN3S
Molecular Weight789.00 g/mol
Exact Mass789.18
IUPAC Name2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C17H10NS.2C12H10N.Ir/c1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h1-7,9-11H;2*2-7,9H,1H3;/q3*-1;+3
InChIKeyDXJPQEFEDXTLDP-UHFFFAOYSA-N
XLogP10.63
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.00
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) with MolForge

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Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
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
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
1-methyl-3-[(1-methyl-1H-indol-3-yl)(thien-2-yl)methyl]-1H-indole
CID 5087383
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(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-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11515125

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (CID 59500173) is 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The InChIKey is DXJPQEFEDXTLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.2C12H10N.Ir/c1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h1-7,9-11H;2*2-7,9H,1H3;/q3*-1;+3.
What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) has a molecular weight of 789.00 g/mol, XLogP of 10.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is sourced from PubChem (CID 59500173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).