4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)

C127H123B3Br2Ir2N6O13 — CID 161081135

About 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)

4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) (PubChem CID 161081135) has the molecular formula C127H123B3Br2Ir2N6O13 and a molecular weight of 2518.09 g/mol. Its IUPAC name is 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine).

Molecular Properties

• Compound Name: 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)
• PubChem CID: 161081135
• Molecular Formula: C127H123B3Br2Ir2N6O13
• Molecular Weight: 2518.09 g/mol
• Exact Mass: 2516.71
• IUPAC Name: 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)
• SMILES: 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.CCOCCOCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CCOCCOCc1ccc(Br)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(Br)cc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C22H22NO2.2C18H12NO.3C17H19BNO2.C11H15BrO2.C7H5BrO.2Ir/c1-2-24-14-15-25-17-18-9-11-19(12-10-18)20-6-5-7-21(16-20)22-8-3-4-13-23-22;2*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;3*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-13-7-8-14-9-10-3-5-11(12)6-4-10;8-7-3-1-6(5-9)2-4-7;;/h3-6,8-13,16H,2,14-15,17H2,1H3;2*1-4,6-13H;3*5-7,9-12H,1-4H3;3-6H,2,7-9H2,1H3;1-5H;;/q6*-1;;;2*+3
• InChIKey: XOEPKEYVKAWTNA-UHFFFAOYSA-N
• XLogP: 26.63
• TPSA: 220.85 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2518.09
LogP ≤ 5	26.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

The IUPAC name of 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) (CID 161081135) is 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine).

What is the SMILES notation for 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

The canonical SMILES for 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) is 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.CCOCCOCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CCOCCOCc1ccc(Br)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(Br)cc1.[Ir+3].[Ir+3].

What is the InChIKey of 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

The InChIKey is XOEPKEYVKAWTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO2.2C18H12NO.3C17H19BNO2.C11H15BrO2.C7H5BrO.2Ir/c1-2-24-14-15-25-17-18-9-11-19(12-10-18)20-6-5-7-21(16-20)22-8-3-4-13-23-22;2*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;3*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-13-7-8-14-9-10-3-5-11(12)6-4-10;8-7-3-1-6(5-9)2-4-7;;/h3-6,8-13,16H,2,14-15,17H2,1H3;2*1-4,6-13H;3*5-7,9-12H,1-4H3;3-6H,2,7-9H2,1H3;1-5H;;/q6*-1;;;2*+3.

What are the key properties of 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine)?

4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) has a molecular weight of 2518.09 g/mol, XLogP of 26.63, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzaldehyde;1-bromo-4-(2-ethoxyethoxymethyl)benzene;2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));bis(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);tris(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 161081135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).