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

C139H137F3Ir2N10O5S — CID 160749264

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

tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;trifluoromethanesulfonate (PubChem CID 160749264) has the molecular formula C139H137F3Ir2N10O5S and a molecular weight of 2501.18 g/mol. Its IUPAC name is tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;trifluoromethanesulfonate
• PubChem CID: 160749264
• Molecular Formula: C139H137F3Ir2N10O5S
• Molecular Weight: 2501.18 g/mol
• Exact Mass: 2500.97
• IUPAC Name: tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;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.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1ccnc(-c2cccc(-c3ccccc3)c2)c1.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3]
• InChI: InChI=1S/4C25H25N2.C18H15N.C18H14N.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*1-14-10-11-19-18(12-14)17-9-5-8-16(13-17)15-6-3-2-4-7-15;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;2-13H,1H3;2-8,10-13H,1H3;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1
• InChIKey: JTPRWYUVXNASEE-UHFFFAOYSA-M
• XLogP: 35.47
• TPSA: 194.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2501.18
LogP ≤ 5	35.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;trifluoromethanesulfonate (CID 160749264) is tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;trifluoromethanesulfonate.

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

The canonical SMILES for tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;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.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1ccnc(-c2cccc(-c3ccccc3)c2)c1.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].

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

The InChIKey is JTPRWYUVXNASEE-UHFFFAOYSA-M. The full InChI is InChI=1S/4C25H25N2.C18H15N.C18H14N.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*1-14-10-11-19-18(12-14)17-9-5-8-16(13-17)15-6-3-2-4-7-15;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;2-13H,1H3;2-8,10-13H,1H3;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1.

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

tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;trifluoromethanesulfonate has a molecular weight of 2501.18 g/mol, XLogP of 35.47, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(3-phenylphenyl)pyridine;trifluoromethanesulfonate is sourced from PubChem (CID 160749264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).