[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

C61H57IrN3OSSi-2 — CID 156658889

IUPAC[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
SMILESCC(C)Cc1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Si](C)(C)C.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[Ir]
InChIInChI=1S/C37H31N2S.C24H26NOSi.Ir/c1-23(2)29-21-27(25-12-6-5-7-13-25)22-30(24(3)4)36(29)39-33-16-10-9-15-32(33)38-37(39)26-18-19-35-31(20-26)28-14-8-11-17-34(28)40-35;1-16(2)13-17-14-21(25-15-23(17)27(3,4)5)20-11-8-10-19-18-9-6-7-12-22(18)26-24(19)20;/h5-17,19-24H,1-4H3;6-10,12,14-16H,13H2,1-5H3;/q2*-1;
InChIKeyDAUZFXSTQZEUHB-UHFFFAOYSA-N
MW1100.52 g/mol
LogP16.96
Rot. Bonds9

About [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (PubChem CID 156658889) has the molecular formula C61H57IrN3OSSi-2 and a molecular weight of 1100.52 g/mol. Its IUPAC name is [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.

Molecular Properties

Compound Name[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
PubChem CID156658889
Molecular FormulaC61H57IrN3OSSi-2
Molecular Weight1100.52 g/mol
Exact Mass1100.36
IUPAC Name[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
SMILESCC(C)Cc1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Si](C)(C)C.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[Ir]
InChIInChI=1S/C37H31N2S.C24H26NOSi.Ir/c1-23(2)29-21-27(25-12-6-5-7-13-25)22-30(24(3)4)36(29)39-33-16-10-9-15-32(33)38-37(39)26-18-19-35-31(20-26)28-14-8-11-17-34(28)40-35;1-16(2)13-17-14-21(25-15-23(17)27(3,4)5)20-11-8-10-19-18-9-6-7-12-22(18)26-24(19)20;/h5-17,19-24H,1-4H3;6-10,12,14-16H,13H2,1-5H3;/q2*-1;
InChIKeyDAUZFXSTQZEUHB-UHFFFAOYSA-N
XLogP16.96
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.52
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
The IUPAC name of [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (CID 156658889) is [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.
What is the SMILES notation for [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
The canonical SMILES for [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is CC(C)Cc1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Si](C)(C)C.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[Ir].
What is the InChIKey of [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
The InChIKey is DAUZFXSTQZEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N2S.C24H26NOSi.Ir/c1-23(2)29-21-27(25-12-6-5-7-13-25)22-30(24(3)4)36(29)39-33-16-10-9-15-32(33)38-37(39)26-18-19-35-31(20-26)28-14-8-11-17-34(28)40-35;1-16(2)13-17-14-21(25-15-23(17)27(3,4)5)20-11-8-10-19-18-9-6-7-12-22(18)26-24(19)20;/h5-17,19-24H,1-4H3;6-10,12,14-16H,13H2,1-5H3;/q2*-1;.
What are the key properties of [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium has a molecular weight of 1100.52 g/mol, XLogP of 16.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is sourced from PubChem (CID 156658889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).