2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium

C47H29F3IrN2O2Si-2 — CID 153433003

IUPAC2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium
SMILESFC(F)(F)c1ccc(-c2[c-]ccc3c2Oc2ccccc2O3)nc1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C29H20NSi.C18H9F3NO2.Ir/c1-3-12-22(13-4-1)31(23-14-5-2-6-15-23)28-20-8-7-16-24(28)25-17-11-18-26(29(25)31)27-19-9-10-21-30-27;19-18(20,21)11-8-9-13(22-10-11)12-4-3-7-16-17(12)24-15-6-2-1-5-14(15)23-16;/h1-17,19-21H;1-3,5-10H;/q2*-1;
InChIKeyOAPLEMYRTWZNHT-UHFFFAOYSA-N
MW931.06 g/mol
LogP9.37
Rot. Bonds4

About 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium

2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium (PubChem CID 153433003) has the molecular formula C47H29F3IrN2O2Si-2 and a molecular weight of 931.06 g/mol. Its IUPAC name is 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium
PubChem CID153433003
Molecular FormulaC47H29F3IrN2O2Si-2
Molecular Weight931.06 g/mol
Exact Mass931.16
IUPAC Name2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium
SMILESFC(F)(F)c1ccc(-c2[c-]ccc3c2Oc2ccccc2O3)nc1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C29H20NSi.C18H9F3NO2.Ir/c1-3-12-22(13-4-1)31(23-14-5-2-6-15-23)28-20-8-7-16-24(28)25-17-11-18-26(29(25)31)27-19-9-10-21-30-27;19-18(20,21)11-8-9-13(22-10-11)12-4-3-7-16-17(12)24-15-6-2-1-5-14(15)23-16;/h1-17,19-21H;1-3,5-10H;/q2*-1;
InChIKeyOAPLEMYRTWZNHT-UHFFFAOYSA-N
XLogP9.37
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.06
LogP ≤ 59.37
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-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium?
The IUPAC name of 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium (CID 153433003) is 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium.
What is the SMILES notation for 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium?
The canonical SMILES for 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium is FC(F)(F)c1ccc(-c2[c-]ccc3c2Oc2ccccc2O3)nc1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2.
What is the InChIKey of 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium?
The InChIKey is OAPLEMYRTWZNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NSi.C18H9F3NO2.Ir/c1-3-12-22(13-4-1)31(23-14-5-2-6-15-23)28-20-8-7-16-24(28)25-17-11-18-26(29(25)31)27-19-9-10-21-30-27;19-18(20,21)11-8-9-13(22-10-11)12-4-3-7-16-17(12)24-15-6-2-1-5-14(15)23-16;/h1-17,19-21H;1-3,5-10H;/q2*-1;.
What are the key properties of 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium?
2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium has a molecular weight of 931.06 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-(trifluoromethyl)pyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium is sourced from PubChem (CID 153433003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).