sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C187H211B8Br8Ir3N9NaO23 — CID 158801045

IUPACsodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrCc1ccc(Br)cc1.Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CCOCCO.CCOCCOCc1ccc(Br)cc1.CCOCCOCc1ccc(Br)cc1.O=Cc1ccc(Br)cc1.[H-].[Ir+3].[Ir+3].[Ir+3].[Na+]
InChIInChI=1S/6C17H19BNO2.C12H24B2O4.3C11H7BrN.2C11H15BrO2.C7H6Br2.C7H5BrO.C4H10O2.3Ir.Na.H/c6*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;3*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;2*1-2-13-7-8-14-9-10-3-5-11(12)6-4-10;8-5-6-1-3-7(9)4-2-6;8-7-3-1-6(5-9)2-4-7;1-2-6-4-3-5;;;;;/h6*5-7,9-12H,1-4H3;1-8H3;3*1-3,5-8H;2*3-6H,2,7-9H2,1H3;1-4H,5H2;1-5H;5H,2-4H2,1H3;;;;;/q6*-1;;3*-1;;;;;;3*+3;+1;-1
InChIKeyWTZBDWNBDAHRSK-UHFFFAOYSA-N
MW4278.15 g/mol
LogP38.01
Rot. Bonds33

About sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158801045) has the molecular formula C187H211B8Br8Ir3N9NaO23 and a molecular weight of 4278.15 g/mol. Its IUPAC name is sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Namesodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158801045
Molecular FormulaC187H211B8Br8Ir3N9NaO23
Molecular Weight4278.15 g/mol
Exact Mass4271.86
IUPAC Namesodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrCc1ccc(Br)cc1.Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CCOCCO.CCOCCOCc1ccc(Br)cc1.CCOCCOCc1ccc(Br)cc1.O=Cc1ccc(Br)cc1.[H-].[Ir+3].[Ir+3].[Ir+3].[Na+]
InChIInChI=1S/6C17H19BNO2.C12H24B2O4.3C11H7BrN.2C11H15BrO2.C7H6Br2.C7H5BrO.C4H10O2.3Ir.Na.H/c6*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;3*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;2*1-2-13-7-8-14-9-10-3-5-11(12)6-4-10;8-5-6-1-3-7(9)4-2-6;8-7-3-1-6(5-9)2-4-7;1-2-6-4-3-5;;;;;/h6*5-7,9-12H,1-4H3;1-8H3;3*1-3,5-8H;2*3-6H,2,7-9H2,1H3;1-4H,5H2;1-5H;5H,2-4H2,1H3;;;;;/q6*-1;;3*-1;;;;;;3*+3;+1;-1
InChIKeyWTZBDWNBDAHRSK-UHFFFAOYSA-N
XLogP38.01
TPSA347.14 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004278.15
LogP ≤ 538.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158801045) is sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is BrCc1ccc(Br)cc1.Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CCOCCO.CCOCCOCc1ccc(Br)cc1.CCOCCOCc1ccc(Br)cc1.O=Cc1ccc(Br)cc1.[H-].[Ir+3].[Ir+3].[Ir+3].[Na+].
What is the InChIKey of sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is WTZBDWNBDAHRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/6C17H19BNO2.C12H24B2O4.3C11H7BrN.2C11H15BrO2.C7H6Br2.C7H5BrO.C4H10O2.3Ir.Na.H/c6*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;3*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;2*1-2-13-7-8-14-9-10-3-5-11(12)6-4-10;8-5-6-1-3-7(9)4-2-6;8-7-3-1-6(5-9)2-4-7;1-2-6-4-3-5;;;;;/h6*5-7,9-12H,1-4H3;1-8H3;3*1-3,5-8H;2*3-6H,2,7-9H2,1H3;1-4H,5H2;1-5H;5H,2-4H2,1H3;;;;;/q6*-1;;3*-1;;;;;;3*+3;+1;-1.
What are the key properties of sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 4278.15 g/mol, XLogP of 38.01, 33 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-bromobenzaldehyde;tris(2-(3-bromobenzene-6-id-1-yl)pyridine);1-bromo-4-(bromomethyl)benzene;bis(1-bromo-4-(2-ethoxyethoxymethyl)benzene);2-ethoxyethanol;hydride;tris(iridium(3+));hexakis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158801045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).