2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)

C100H86BBrIr2N6O2 — CID 157240274

About 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)

2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine) (PubChem CID 157240274) has the molecular formula C100H86BBrIr2N6O2 and a molecular weight of 1897.09 g/mol. Its IUPAC name is 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine).

Molecular Properties

• Compound Name: 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)
• PubChem CID: 157240274
• Molecular Formula: C100H86BBrIr2N6O2
• Molecular Weight: 1897.09 g/mol
• Exact Mass: 1896.65
• IUPAC Name: 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)
• SMILES: OB(O)c1ccccc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)c(Br)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C19H16N.2C18H14N.C13H11BrN.2C13H12N.C6H7BO2.2Ir/c1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;2*1-14-7-9-15(10-8-14)17-11-12-19-18(13-17)16-5-3-2-4-6-16;1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;8-7(9)6-4-2-1-3-5-6;;/h3-9,11-13H,1-2H3;2*2-5,7-13H,1H3;3-4,6-8H,1-2H3;2*3-6,8-9H,1-2H3;1-5,8-9H;;/q6*-1;;2*+3/i6*1D3
• InChIKey: OJMRJWJPQUATPW-FKTRDEGQSA-N
• XLogP: 23.50
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1897.09
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)?

The IUPAC name of 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine) (CID 157240274) is 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine).

What is the SMILES notation for 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)?

The canonical SMILES for 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine) is OB(O)c1ccccc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)c(Br)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.[Ir+3].[Ir+3].

What is the InChIKey of 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)?

The InChIKey is OJMRJWJPQUATPW-FKTRDEGQSA-N. The full InChI is InChI=1S/C19H16N.2C18H14N.C13H11BrN.2C13H12N.C6H7BO2.2Ir/c1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;2*1-14-7-9-15(10-8-14)17-11-12-19-18(13-17)16-5-3-2-4-6-16;1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;8-7(9)6-4-2-1-3-5-6;;/h3-9,11-13H,1-2H3;2*2-5,7-13H,1H3;3-4,6-8H,1-2H3;2*3-6,8-9H,1-2H3;1-5,8-9H;;/q6*-1;;2*+3/i6*1D3;;;.

What are the key properties of 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)?

2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine) has a molecular weight of 1897.09 g/mol, XLogP of 23.50, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);phenylboronic acid;bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine) is sourced from PubChem (CID 157240274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).