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

C42H32IrN3S — CID 59500148

IUPAC2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir+3]
InChIInChI=1S/C18H12NS.2C12H10N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-11H,1H3;2*2-7,9H,1H3;/q3*-1;+3
InChIKeyCOPZUXBAUHLFPW-UHFFFAOYSA-N
MW803.02 g/mol
LogP10.94
Rot. Bonds3

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

2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (PubChem CID 59500148) has the molecular formula C42H32IrN3S and a molecular weight of 803.02 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
PubChem CID59500148
Molecular FormulaC42H32IrN3S
Molecular Weight803.02 g/mol
Exact Mass803.19
IUPAC Name2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir+3]
InChIInChI=1S/C18H12NS.2C12H10N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-11H,1H3;2*2-7,9H,1H3;/q3*-1;+3
InChIKeyCOPZUXBAUHLFPW-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) (CID 59500148) is 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine).
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir+3].
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The InChIKey is COPZUXBAUHLFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NS.2C12H10N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-11H,1H3;2*2-7,9H,1H3;/q3*-1;+3.
What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)?
2-(3H-dibenzothiophen-3-id-4-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-4-yl)-4-methylpyridine;iridium(3+);bis(2-methyl-6-phenylpyridine) is sourced from PubChem (CID 59500148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).