1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)

C77H70F3IrN6 — CID 58556667

IUPAC1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.Cc1ccc(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.[Ir+3]
InChIInChI=1S/2C26H24FN2.C25H22FN2.Ir/c2*1-16-13-19(4)25(20(5)14-16)29-12-11-28-26(29)21-9-10-23(27)22(15-21)24-17(2)7-6-8-18(24)3;1-16-8-11-23(19(4)14-16)28-13-12-27-25(28)20-9-10-22(26)21(15-20)24-17(2)6-5-7-18(24)3;/h2*6-8,10-15H,1-5H3;5-8,10-15H,1-4H3;/q3*-1;+3
InChIKeyIMBXPXWCYOQOPL-UHFFFAOYSA-N
MW1328.66 g/mol
LogP19.75
Rot. Bonds9

About 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)

1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) (PubChem CID 58556667) has the molecular formula C77H70F3IrN6 and a molecular weight of 1328.66 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+).

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)
PubChem CID58556667
Molecular FormulaC77H70F3IrN6
Molecular Weight1328.66 g/mol
Exact Mass1328.52
IUPAC Name1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.Cc1ccc(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.[Ir+3]
InChIInChI=1S/2C26H24FN2.C25H22FN2.Ir/c2*1-16-13-19(4)25(20(5)14-16)29-12-11-28-26(29)21-9-10-23(27)22(15-21)24-17(2)7-6-8-18(24)3;1-16-8-11-23(19(4)14-16)28-13-12-27-25(28)20-9-10-22(26)21(15-20)24-17(2)6-5-7-18(24)3;/h2*6-8,10-15H,1-5H3;5-8,10-15H,1-4H3;/q3*-1;+3
InChIKeyIMBXPXWCYOQOPL-UHFFFAOYSA-N
XLogP19.75
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.66
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) (CID 58556667) is 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+).
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) is Cc1cc(C)c(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.Cc1ccc(-n2ccnc2-c2[c-]cc(F)c(-c3c(C)cccc3C)c2)c(C)c1.[Ir+3].
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?
The InChIKey is IMBXPXWCYOQOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24FN2.C25H22FN2.Ir/c2*1-16-13-19(4)25(20(5)14-16)29-12-11-28-26(29)21-9-10-23(27)22(15-21)24-17(2)7-6-8-18(24)3;1-16-8-11-23(19(4)14-16)28-13-12-27-25(28)20-9-10-22(26)21(15-20)24-17(2)6-5-7-18(24)3;/h2*6-8,10-15H,1-5H3;5-8,10-15H,1-4H3;/q3*-1;+3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+)?
1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) has a molecular weight of 1328.66 g/mol, XLogP of 19.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]imidazole;bis(2-[3-(2,6-dimethylphenyl)-4-fluorobenzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole);iridium(3+) is sourced from PubChem (CID 58556667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).