tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate

C129H123F3Ir2N8O5S — CID 158508733

IUPACtetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccccc21.CO.CO.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3]
InChIInChI=1S/C25H26N2.C25H25N2.4C19H16N.CHF3O3S.2CH4O.2Ir/c2*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;4*1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16;2-1(3,4)8(5,6)7;2*1-2;;/h5-18H,1-4H3;5-11,13-18H,1-4H3;4*3-9,11-13H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1
InChIKeyOUYXKGTXDFFKTQ-UHFFFAOYSA-M
MW2338.95 g/mol
LogP32.27
Rot. Bonds16

About tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate

tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate (PubChem CID 158508733) has the molecular formula C129H123F3Ir2N8O5S and a molecular weight of 2338.95 g/mol. Its IUPAC name is tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate.

Molecular Properties

Compound Nametetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate
PubChem CID158508733
Molecular FormulaC129H123F3Ir2N8O5S
Molecular Weight2338.95 g/mol
Exact Mass2338.85
IUPAC Nametetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccccc21.CO.CO.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3]
InChIInChI=1S/C25H26N2.C25H25N2.4C19H16N.CHF3O3S.2CH4O.2Ir/c2*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;4*1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16;2-1(3,4)8(5,6)7;2*1-2;;/h5-18H,1-4H3;5-11,13-18H,1-4H3;4*3-9,11-13H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1
InChIKeyOUYXKGTXDFFKTQ-UHFFFAOYSA-M
XLogP32.27
TPSA184.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.95
LogP ≤ 532.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate with MolForge

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Related Compounds

CID 168343675
CID 168343675
CID 168345157
CID 168345157
CID 168348926
CID 168348926
CID 172125888
CID 172125888
CID 157402559
CID 157402559
CID 157470860
CID 157470860
CID 157495401
CID 157495401
CID 157774099
CID 157774099
CID 157931263
CID 157931263
CID 158038235
CID 158038235
CID 158046681
CID 158046681
CID 158070224
CID 158070224

Frequently Asked Questions

What is the IUPAC name of tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate?
The IUPAC name of tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate (CID 158508733) is tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate.
What is the SMILES notation for tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate?
The canonical SMILES for tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;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(-c2ccccc2)nc2ccccc21.CO.CO.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].
What is the InChIKey of tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate?
The InChIKey is OUYXKGTXDFFKTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N2.C25H25N2.4C19H16N.CHF3O3S.2CH4O.2Ir/c2*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;4*1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16;2-1(3,4)8(5,6)7;2*1-2;;/h5-18H,1-4H3;5-11,13-18H,1-4H3;4*3-9,11-13H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1.
What are the key properties of tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate?
tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate has a molecular weight of 2338.95 g/mol, XLogP of 32.27, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium(3+));methanol;trifluoromethanesulfonate is sourced from PubChem (CID 158508733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).