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

C137H133F3Ir2N10O5S — CID 159460376

IUPAC2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate
SMILESCC(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(-c2ccccc2)ccn1.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1
InChIInChI=1S/4C25H25N2.C17H13N.C17H12N.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*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;1-13H;1-9,11-13H;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1
InChIKeyJSRHSJXNDYPBCB-UHFFFAOYSA-M
MW2473.13 g/mol
LogP34.85
Rot. Bonds20

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

2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate (PubChem CID 159460376) has the molecular formula C137H133F3Ir2N10O5S and a molecular weight of 2473.13 g/mol. Its IUPAC name is 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate
PubChem CID159460376
Molecular FormulaC137H133F3Ir2N10O5S
Molecular Weight2473.13 g/mol
Exact Mass2472.94
IUPAC Name2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate
SMILESCC(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(-c2ccccc2)ccn1.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1
InChIInChI=1S/4C25H25N2.C17H13N.C17H12N.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*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;1-13H;1-9,11-13H;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1
InChIKeyJSRHSJXNDYPBCB-UHFFFAOYSA-M
XLogP34.85
TPSA194.72 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002473.13
LogP ≤ 534.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate?
The IUPAC name of 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate (CID 159460376) is 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate.
What is the SMILES notation for 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate?
The canonical SMILES for 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-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(-c2ccccc2)ccn1.c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.
What is the InChIKey of 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate?
The InChIKey is JSRHSJXNDYPBCB-UHFFFAOYSA-M. The full InChI is InChI=1S/4C25H25N2.C17H13N.C17H12N.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*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2-1(3,4)8(5,6)7;2*1-2;;/h4*5-11,13-18H,1-4H3;1-13H;1-9,11-13H;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;2*+3/p-1.
What are the key properties of 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate?
2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate has a molecular weight of 2473.13 g/mol, XLogP of 34.85, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-phenyl-2-phenylpyridine;trifluoromethanesulfonate is sourced from PubChem (CID 159460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).