2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate

C51H44BBrF3Ir2N12O7S-3 — CID 158885795

About 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate

2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 158885795) has the molecular formula C51H44BBrF3Ir2N12O7S-3 and a molecular weight of 1501.20 g/mol. Its IUPAC name is 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
• PubChem CID: 158885795
• Molecular Formula: C51H44BBrF3Ir2N12O7S-3
• Molecular Weight: 1501.20 g/mol
• Exact Mass: 1501.17
• IUPAC Name: 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
• SMILES: Brc1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1ncc[c-]c1-c1ccccn1.[C-]#[N+]c1ncc[c-]c1-c1ccccn1.[C-]#[N+]c1ncccc1-c1ccccn1.[C-]#[N+]c1ncccc1B(O)O.[Ir].[Ir]
• InChI: InChI=1S/C11H7N3.2C11H6N3.C6H5BN2O2.C5H4BrN.2C3H8O.CHF3O3S.2Ir/c3*1-12-11-9(5-4-8-14-11)10-6-2-3-7-13-10;1-8-6-5(7(10)11)3-2-4-9-6;6-5-3-1-2-4-7-5;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-8H;2*2-4,6-8H;2-4,10-11H;1-4H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;;/p-1
• InChIKey: IUDORLPVBFLYGZ-UHFFFAOYSA-M
• XLogP: 9.66
• TPSA: 258.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.20
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?

The IUPAC name of 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate (CID 158885795) is 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate.

What is the SMILES notation for 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?

The canonical SMILES for 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate is Brc1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1ncc[c-]c1-c1ccccn1.[C-]#[N+]c1ncc[c-]c1-c1ccccn1.[C-]#[N+]c1ncccc1-c1ccccn1.[C-]#[N+]c1ncccc1B(O)O.[Ir].[Ir].

What is the InChIKey of 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?

The InChIKey is IUDORLPVBFLYGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7N3.2C11H6N3.C6H5BN2O2.C5H4BrN.2C3H8O.CHF3O3S.2Ir/c3*1-12-11-9(5-4-8-14-11)10-6-2-3-7-13-10;1-8-6-5(7(10)11)3-2-4-9-6;6-5-3-1-2-4-7-5;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-8H;2*2-4,6-8H;2-4,10-11H;1-4H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;;/p-1.

What are the key properties of 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?

2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1501.20 g/mol, XLogP of 9.66, 4 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 158885795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).