2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C49H50FIrN3OSi-2 — CID 156658636

IUPAC2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c(-n2c(-c3[c-]cc(F)c4c3oc3cc(C(C)C)ccc34)nc3ccccc32)c(C)c1.[Ir]
InChIInChI=1S/C31H26FN2O.C18H24NSi.Ir/c1-17(2)21-10-11-22-27(16-21)35-30-23(12-13-24(32)28(22)30)31-33-25-8-6-7-9-26(25)34(31)29-19(4)14-18(3)15-20(29)5;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-11,13-17H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyPCZAWKPGPMAPLU-UHFFFAOYSA-N
MW936.26 g/mol
LogP12.87
Rot. Bonds7

About 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 156658636) has the molecular formula C49H50FIrN3OSi-2 and a molecular weight of 936.26 g/mol. Its IUPAC name is 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID156658636
Molecular FormulaC49H50FIrN3OSi-2
Molecular Weight936.26 g/mol
Exact Mass936.33
IUPAC Name2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c(-n2c(-c3[c-]cc(F)c4c3oc3cc(C(C)C)ccc34)nc3ccccc32)c(C)c1.[Ir]
InChIInChI=1S/C31H26FN2O.C18H24NSi.Ir/c1-17(2)21-10-11-22-27(16-21)35-30-23(12-13-24(32)28(22)30)31-33-25-8-6-7-9-26(25)34(31)29-19(4)14-18(3)15-20(29)5;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-11,13-17H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyPCZAWKPGPMAPLU-UHFFFAOYSA-N
XLogP12.87
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.26
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 156658636) is 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c(-n2c(-c3[c-]cc(F)c4c3oc3cc(C(C)C)ccc34)nc3ccccc32)c(C)c1.[Ir].
What is the InChIKey of 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is PCZAWKPGPMAPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN2O.C18H24NSi.Ir/c1-17(2)21-10-11-22-27(16-21)35-30-23(12-13-24(32)28(22)30)31-33-25-8-6-7-9-26(25)34(31)29-19(4)14-18(3)15-20(29)5;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-11,13-17H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 936.26 g/mol, XLogP of 12.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 156658636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).