bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)

C167H118BBr4Ir3N9O9P — CID 160602481

About bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)

bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde) (PubChem CID 160602481) has the molecular formula C167H118BBr4Ir3N9O9P and a molecular weight of 3332.89 g/mol. Its IUPAC name is bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde).

Molecular Properties

• Compound Name: bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)
• PubChem CID: 160602481
• Molecular Formula: C167H118BBr4Ir3N9O9P
• Molecular Weight: 3332.89 g/mol
• Exact Mass: 3329.45
• IUPAC Name: bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)
• SMILES: Brc1ccc(-c2[c-]cccc2)nc1.Brc1ccc(-c2[c-]cccc2)nc1.Brc1ccc(-c2[c-]cccc2)nc1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(B(O)O)c1.[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/C19H18BrP.6C18H12NO.3C11H7BrN.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;6*20-13-14-5-4-8-16(11-14)17-9-10-18(19-12-17)15-6-2-1-3-7-15;3*12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;9-5-6-2-1-3-7(4-6)8(10)11;;;/h2-16H,1H3;6*1-6,8-13H;3*1-4,6-8H;1-5,10-11H;;;/q;9*-1;;3*+3
• InChIKey: SDIVUOOKTRVADL-UHFFFAOYSA-N
• XLogP: 37.73
• TPSA: 275.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3332.89
LogP ≤ 5	37.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)?

The IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde) (CID 160602481) is bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde).

What is the SMILES notation for bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)?

The canonical SMILES for bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde) is Brc1ccc(-c2[c-]cccc2)nc1.Brc1ccc(-c2[c-]cccc2)nc1.Brc1ccc(-c2[c-]cccc2)nc1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(B(O)O)c1.[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)?

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

What are the key properties of bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde)?

bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde) has a molecular weight of 3332.89 g/mol, XLogP of 37.73, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bromo-methyl-triphenyl-λ5-phosphane;tris(5-bromo-2-phenylpyridine);(3-formylphenyl)boronic acid;tris(iridium(3+));hexakis(3-(6-phenyl-3-pyridinyl)benzaldehyde) is sourced from PubChem (CID 160602481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).