2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate

C137H129F3Ir2N10O7S — CID 160990946

About 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate

2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate (PubChem CID 160990946) has the molecular formula C137H129F3Ir2N10O7S and a molecular weight of 2501.10 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate
• PubChem CID: 160990946
• Molecular Formula: C137H129F3Ir2N10O7S
• Molecular Weight: 2501.10 g/mol
• Exact Mass: 2500.90
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.c1ccc(-c2cccc3c2oc2ccccc23)nc1
• InChI: InChI=1S/4C25H25N2.C17H11NO.C17H10NO.CHF3O3S.2CH4O.2Ir/c4*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;1-11H;1-7,9-11H;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1
• InChIKey: ZKNKUPPZIJQGET-UHFFFAOYSA-M
• XLogP: 35.32
• TPSA: 221.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2501.10
LogP ≤ 5	35.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate (CID 160990946) is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.c1ccc(-c2cccc3c2oc2ccccc23)nc1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate?

The InChIKey is ZKNKUPPZIJQGET-UHFFFAOYSA-M. The full InChI is InChI=1S/4C25H25N2.C17H11NO.C17H10NO.CHF3O3S.2CH4O.2Ir/c4*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;1-11H;1-7,9-11H;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate?

2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate has a molecular weight of 2501.10 g/mol, XLogP of 35.32, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-dibenzofuran-4-ylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate is sourced from PubChem (CID 160990946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).