1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

C46H37F4IrN3S-2 — CID 169301247

IUPAC1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.Cc1cccc(C)c1-n1c(-c2[c-]cc(F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C25H21F3NS.C21H16FN2.Ir/c1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;1-14-6-5-7-15(2)20(14)24-19-9-4-3-8-18(19)23-21(24)16-10-12-17(22)13-11-16;/h4-7,9-14H,15H2,1-3H3;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyFZHZCQWWZBHWAM-UHFFFAOYSA-N
MW932.10 g/mol
LogP13.12
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 169301247) has the molecular formula C46H37F4IrN3S-2 and a molecular weight of 932.10 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
PubChem CID169301247
Molecular FormulaC46H37F4IrN3S-2
Molecular Weight932.10 g/mol
Exact Mass932.23
IUPAC Name1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.Cc1cccc(C)c1-n1c(-c2[c-]cc(F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C25H21F3NS.C21H16FN2.Ir/c1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;1-14-6-5-7-15(2)20(14)24-19-9-4-3-8-18(19)23-21(24)16-10-12-17(22)13-11-16;/h4-7,9-14H,15H2,1-3H3;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyFZHZCQWWZBHWAM-UHFFFAOYSA-N
XLogP13.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.10
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The IUPAC name of 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 169301247) is 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.Cc1cccc(C)c1-n1c(-c2[c-]cc(F)cc2)nc2ccccc21.[Ir].
What is the InChIKey of 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The InChIKey is FZHZCQWWZBHWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3NS.C21H16FN2.Ir/c1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;1-14-6-5-7-15(2)20(14)24-19-9-4-3-8-18(19)23-21(24)16-10-12-17(22)13-11-16;/h4-7,9-14H,15H2,1-3H3;3-10,12-13H,1-2H3;/q2*-1;.
What are the key properties of 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 932.10 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 169301247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).