bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)

C153H114BBr3Ir3N9O7P-6 — CID 158619167

About bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)

bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (PubChem CID 158619167) has the molecular formula C153H114BBr3Ir3N9O7P-6 and a molecular weight of 3048.80 g/mol. Its IUPAC name is bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).

Molecular Properties

• Compound Name: bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
• PubChem CID: 158619167
• Molecular Formula: C153H114BBr3Ir3N9O7P-6
• Molecular Weight: 3048.80 g/mol
• Exact Mass: 3046.51
• IUPAC Name: bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
• SMILES: Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(B(O)O)c1.[Ir].[Ir].[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C19H18BrP.4C18H12NO.2C11H7BrN.3C11H9N.C7H7BO3.3Ir/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;4*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-5-6-2-1-3-7(4-6)8(10)11;;;/h2-16H,1H3;4*1-7,9-13H;2*1-3,5-8H;3*1-9H;1-5,10-11H;;;/q;6*-1
• InChIKey: VTENEFVQRUQTIK-UHFFFAOYSA-N
• XLogP: 34.61
• TPSA: 241.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3048.80
LogP ≤ 5	34.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?

The IUPAC name of bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (CID 158619167) is bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).

What is the SMILES notation for bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?

The canonical SMILES for bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(B(O)O)c1.[Ir].[Ir].[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.

What is the InChIKey of bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?

The InChIKey is VTENEFVQRUQTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrP.4C18H12NO.2C11H7BrN.3C11H9N.C7H7BO3.3Ir/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;4*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-5-6-2-1-3-7(4-6)8(10)11;;;/h2-16H,1H3;4*1-7,9-13H;2*1-3,5-8H;3*1-9H;1-5,10-11H;;;/q;6*-1;;;;;;;.

What are the key properties of bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?

bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) has a molecular weight of 3048.80 g/mol, XLogP of 34.61, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-λ5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is sourced from PubChem (CID 158619167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).