4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid

C54H40BClIr2N6O2-4 — CID 159794990

About 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid

4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid (PubChem CID 159794990) has the molecular formula C54H40BClIr2N6O2-4 and a molecular weight of 1235.65 g/mol. Its IUPAC name is 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid
• PubChem CID: 159794990
• Molecular Formula: C54H40BClIr2N6O2-4
• Molecular Weight: 1235.65 g/mol
• Exact Mass: 1236.23
• IUPAC Name: 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid
• SMILES: Clc1ccnc(-c2[c-]cccc2)c1.OB(O)c1ccncc1.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccncc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C16H11N2.C11H7ClN.2C11H8N.C5H6BNO2.2Ir/c1-2-4-14(5-3-1)16-12-15(8-11-18-16)13-6-9-17-10-7-13;12-10-6-7-13-11(8-10)9-4-2-1-3-5-9;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-1-3-7-4-2-5;;/h1-4,6-12H;1-4,6-8H;2*1-6,8-9H;1-4,8-9H;;/q4*-1
• InChIKey: KNUVXVKIJFAVPN-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.65
LogP ≤ 5	10.67
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 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid?

The IUPAC name of 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid (CID 159794990) is 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid.

What is the SMILES notation for 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid?

The canonical SMILES for 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid is Clc1ccnc(-c2[c-]cccc2)c1.OB(O)c1ccncc1.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccncc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid?

The InChIKey is KNUVXVKIJFAVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C11H7ClN.2C11H8N.C5H6BNO2.2Ir/c1-2-4-14(5-3-1)16-12-15(8-11-18-16)13-6-9-17-10-7-13;12-10-6-7-13-11(8-10)9-4-2-1-3-5-9;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-1-3-7-4-2-5;;/h1-4,6-12H;1-4,6-8H;2*1-6,8-9H;1-4,8-9H;;/q4*-1;;;.

What are the key properties of 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid?

4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid has a molecular weight of 1235.65 g/mol, XLogP of 10.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-phenylpyridine;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-4-ylpyridine;pyridin-4-ylboronic acid is sourced from PubChem (CID 159794990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).