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

C106H102BBrIr2N6O2 — CID 157400066

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

2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid (PubChem CID 157400066) has the molecular formula C106H102BBrIr2N6O2 and a molecular weight of 1991.32 g/mol. Its IUPAC name is 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid.

Molecular Properties

• Compound Name: 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid
• PubChem CID: 157400066
• Molecular Formula: C106H102BBrIr2N6O2
• Molecular Weight: 1991.32 g/mol
• Exact Mass: 1990.81
• IUPAC Name: 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid
• SMILES: C.C.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(-c2cc(-c3[c-]cccc3)ncc2C([2H])([2H])[2H])c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]cccc3)ncc2C([2H])([2H])[2H])c(C)c1.[Ir+3].[Ir+3]
• InChI: InChI=1S/2C20H18N.C19H16N.C13H11BrN.2C13H12N.C6H7BO2.2CH4.2Ir/c2*1-14-9-10-18(15(2)11-14)19-12-20(21-13-16(19)3)17-7-5-4-6-8-17;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;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;;;;/h2*4-7,9-13H,1-3H3;3-9,11-13H,1-2H3;3-4,6-8H,1-2H3;2*3-6,8-9H,1-2H3;1-5,8-9H;2*1H4;;/q6*-1;;;;2*+3/i2*1D3,3D3;4*1D3
• InChIKey: OWJWFBONDJWGMZ-LCJABFDJSA-N
• XLogP: 26.01
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1991.32
LogP ≤ 5	26.01
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+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid?

The IUPAC name of 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid (CID 157400066) is 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid.

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

The canonical SMILES for 2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid is C.C.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(-c2cc(-c3[c-]cccc3)ncc2C([2H])([2H])[2H])c(C)c1.[2H]C([2H])([2H])c1ccc(-c2cc(-c3[c-]cccc3)ncc2C([2H])([2H])[2H])c(C)c1.[Ir+3].[Ir+3].

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

The InChIKey is OWJWFBONDJWGMZ-LCJABFDJSA-N. The full InChI is InChI=1S/2C20H18N.C19H16N.C13H11BrN.2C13H12N.C6H7BO2.2CH4.2Ir/c2*1-14-9-10-18(15(2)11-14)19-12-20(21-13-16(19)3)17-7-5-4-6-8-17;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;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;;;;/h2*4-7,9-13H,1-3H3;3-9,11-13H,1-2H3;3-4,6-8H,1-2H3;2*3-6,8-9H,1-2H3;1-5,8-9H;2*1H4;;/q6*-1;;;;2*+3/i2*1D3,3D3;4*1D3;;;;;.

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

2-(3-bromo-4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(iridium(3+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid has a molecular weight of 1991.32 g/mol, XLogP of 26.01, 18 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+));methane;2-(4-methyl-3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;bis(5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-[2-methyl-4-(trideuteriomethyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine);phenylboronic acid is sourced from PubChem (CID 157400066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).