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

C42H32IrN3S — CID 59500182

IUPAC2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cc3sc4ccccc4c3c2)c1.[Ir+3]
InChIInChI=1S/C18H12NS.2C12H10N.Ir/c1-12-8-9-19-16(10-12)13-6-7-18-15(11-13)14-4-2-3-5-17(14)20-18;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-5,7-11H,1H3;2*2-7,9H,1H3;/q3*-1;+3
InChIKeyWYGQXFFQWFVFBG-UHFFFAOYSA-N
MW803.02 g/mol
LogP10.94
Rot. Bonds3

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

2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (PubChem CID 59500182) has the molecular formula C42H32IrN3S and a molecular weight of 803.02 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
PubChem CID59500182
Molecular FormulaC42H32IrN3S
Molecular Weight803.02 g/mol
Exact Mass803.19
IUPAC Name2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cc3sc4ccccc4c3c2)c1.[Ir+3]
InChIInChI=1S/C18H12NS.2C12H10N.Ir/c1-12-8-9-19-16(10-12)13-6-7-18-15(11-13)14-4-2-3-5-17(14)20-18;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-5,7-11H,1H3;2*2-7,9H,1H3;/q3*-1;+3
InChIKeyWYGQXFFQWFVFBG-UHFFFAOYSA-N
XLogP10.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 510.94
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-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-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
(-)-(R)-N,N-dimethyl-2-(3-(1-(2-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 46884155
4-Pyridin-3-yl-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423808

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (CID 59500182) is 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cc3sc4ccccc4c3c2)c1.[Ir+3].
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The InChIKey is WYGQXFFQWFVFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NS.2C12H10N.Ir/c1-12-8-9-19-16(10-12)13-6-7-18-15(11-13)14-4-2-3-5-17(14)20-18;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-5,7-11H,1H3;2*2-7,9H,1H3;/q3*-1;+3.
What are the key properties of 2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) has a molecular weight of 803.02 g/mol, XLogP of 10.94, 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-2-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is sourced from PubChem (CID 59500182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).