2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate

C99H97F3Ir2N6O7S — CID 158398836

About 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate

2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate (PubChem CID 158398836) has the molecular formula C99H97F3Ir2N6O7S and a molecular weight of 1956.39 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate
• PubChem CID: 158398836
• Molecular Formula: C99H97F3Ir2N6O7S
• Molecular Weight: 1956.39 g/mol
• Exact Mass: 1956.64
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate
• SMILES: CO.CO.Cc1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1CC(C)C.Cc1cc(-c2cccc3c2oc2ccccc23)ncc1CC(C)C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3]
• InChI: InChI=1S/C22H21NO.C22H20NO.4C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14(2)11-16-13-23-20(12-15(16)3)19-9-6-8-18-17-7-4-5-10-21(17)24-22(18)19;4*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h4-10,12-14H,11H2,1-3H3;4-8,10,12-14H,11H2,1-3H3;4*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1
• InChIKey: DGWRZDHGOPESHO-UHFFFAOYSA-M
• XLogP: 24.04
• TPSA: 201.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.39
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate (CID 158398836) is 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate is CO.CO.Cc1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1CC(C)C.Cc1cc(-c2cccc3c2oc2ccccc23)ncc1CC(C)C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate?

The InChIKey is DGWRZDHGOPESHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO.C22H20NO.4C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14(2)11-16-13-23-20(12-15(16)3)19-9-6-8-18-17-7-4-5-10-21(17)24-22(18)19;4*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h4-10,12-14H,11H2,1-3H3;4-8,10,12-14H,11H2,1-3H3;4*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate?

2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate has a molecular weight of 1956.39 g/mol, XLogP of 24.04, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate is sourced from PubChem (CID 158398836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).