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

C219H165B2BrIr3N9O8 — CID 159995091

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

4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) (PubChem CID 159995091) has the molecular formula C219H165B2BrIr3N9O8 and a molecular weight of 3728.96 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine).

Molecular Properties

• Compound Name: 4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine)
• PubChem CID: 159995091
• Molecular Formula: C219H165B2BrIr3N9O8
• Molecular Weight: 3728.96 g/mol
• Exact Mass: 3728.10
• IUPAC Name: 4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine)
• SMILES: C=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(Br)c3)c2)cc1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H22N.3C30H20NO.2C23H23BNO2.C19H13BrO.3C11H8N.3Ir/c1-2-23-15-17-24(18-16-23)25-8-5-9-26(20-25)27-10-6-11-28(21-27)29-12-7-13-30(22-29)31-14-3-4-19-32-31;3*32-21-22-13-15-23(16-14-22)24-6-3-7-25(18-24)26-8-4-9-27(19-26)28-10-5-11-29(20-28)30-12-1-2-17-31-30;2*1-22(2)23(3,4)27-24(26-22)20-13-11-17(12-14-20)18-8-7-9-19(16-18)21-10-5-6-15-25-21;20-19-6-2-5-18(12-19)17-4-1-3-16(11-17)15-9-7-14(13-21)8-10-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-12,14-22H,1H2;3*1-10,12-21H;2*5-8,10-16H,1-4H3;1-13H;3*1-6,8-9H;;;/q6*-1;;3*-1;3*+3
• InChIKey: IFTZOBONNNRNBY-UHFFFAOYSA-N
• XLogP: 52.54
• TPSA: 221.21 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3728.96
LogP ≤ 5	52.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine)?

The IUPAC name of 4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) (CID 159995091) is 4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine).

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

The canonical SMILES for 4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) is C=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)OC1(C)C.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(Br)c3)c2)cc1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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

The InChIKey is IFTZOBONNNRNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N.3C30H20NO.2C23H23BNO2.C19H13BrO.3C11H8N.3Ir/c1-2-23-15-17-24(18-16-23)25-8-5-9-26(20-25)27-10-6-11-28(21-27)29-12-7-13-30(22-29)31-14-3-4-19-32-31;3*32-21-22-13-15-23(16-14-22)24-6-3-7-25(18-24)26-8-4-9-27(19-26)28-10-5-11-29(20-28)30-12-1-2-17-31-30;2*1-22(2)23(3,4)27-24(26-22)20-13-11-17(12-14-20)18-8-7-9-19(16-18)21-10-5-6-15-25-21;20-19-6-2-5-18(12-19)17-4-1-3-16(11-17)15-9-7-14(13-21)8-10-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-12,14-22H,1H2;3*1-10,12-21H;2*5-8,10-16H,1-4H3;1-13H;3*1-6,8-9H;;;/q6*-1;;3*-1;3*+3.

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

4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) has a molecular weight of 3728.96 g/mol, XLogP of 52.54, 32 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-bromophenyl)phenyl]benzaldehyde;2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);tris(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde);bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 159995091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).