tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate

C145H137F3Ir2N10O5S — CID 157495401

About tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate

tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate (PubChem CID 157495401) has the molecular formula C145H137F3Ir2N10O5S and a molecular weight of 2573.25 g/mol. Its IUPAC name is tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate
• PubChem CID: 157495401
• Molecular Formula: C145H137F3Ir2N10O5S
• Molecular Weight: 2573.25 g/mol
• Exact Mass: 2572.97
• IUPAC Name: tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;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-]1ccccc1-c1cc(-c2ccc3ccccc3c2)ccn1.c1ccc(-c2cc(-c3ccc4ccccc4c3)ccn2)cc1
• InChI: InChI=1S/4C25H25N2.C21H15N.C21H14N.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*1-2-7-17(8-3-1)21-15-20(12-13-22-21)19-11-10-16-6-4-5-9-18(16)14-19;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;1-15H;1-7,9-15H;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1
• InChIKey: CMCDHDAWYXMLKP-UHFFFAOYSA-M
• XLogP: 37.16
• TPSA: 194.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2573.25
LogP ≤ 5	37.16
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-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate?

The IUPAC name of tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate (CID 157495401) is tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate.

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

The canonical SMILES for tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;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-]1ccccc1-c1cc(-c2ccc3ccccc3c2)ccn1.c1ccc(-c2cc(-c3ccc4ccccc4c3)ccn2)cc1.

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

The InChIKey is CMCDHDAWYXMLKP-UHFFFAOYSA-M. The full InChI is InChI=1S/4C25H25N2.C21H15N.C21H14N.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*1-2-7-17(8-3-1)21-15-20(12-13-22-21)19-11-10-16-6-4-5-9-18(16)14-19;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;1-15H;1-7,9-15H;(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-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate?

tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate has a molecular weight of 2573.25 g/mol, XLogP of 37.16, 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-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate is sourced from PubChem (CID 157495401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).