2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid

C119H107Ir5N7O3-6 — CID 158213073

About 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid

2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid (PubChem CID 158213073) has the molecular formula C119H107Ir5N7O3-6 and a molecular weight of 2644.30 g/mol. Its IUPAC name is 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid
• PubChem CID: 158213073
• Molecular Formula: C119H107Ir5N7O3-6
• Molecular Weight: 2644.30 g/mol
• Exact Mass: 2646.66
• IUPAC Name: 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid
• SMILES: CCCCCC(CC)c1ccc(-c2cc(Oc3cc[c-]c(-c4ccccn4)c3)cc(-c3ccc(C(CC)CCCCC)cc3)c2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C45H52NO.2C17H12N.C12H10N.2C11H8N.C6H5NO2.5Ir/c1-5-9-11-16-34(7-3)36-21-25-38(26-22-36)41-30-42(39-27-23-37(24-28-39)35(8-4)17-12-10-6-2)33-44(32-41)47-43-19-15-18-40(31-43)45-20-13-14-29-46-45;2*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h13-15,19-35H,5-12,16-17H2,1-4H3;2*1-9,11-13H;2-5,7-9H,1H3;2*1-6,8-9H;1-4H,(H,8,9);;;;;/q6*-1
• InChIKey: QCKGLWLNCILDCS-UHFFFAOYSA-N
• XLogP: 30.98
• TPSA: 136.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2644.30
LogP ≤ 5	30.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid?

The IUPAC name of 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid (CID 158213073) is 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid?

The canonical SMILES for 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid is CCCCCC(CC)c1ccc(-c2cc(Oc3cc[c-]c(-c4ccccn4)c3)cc(-c3ccc(C(CC)CCCCC)cc3)c2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid?

The InChIKey is QCKGLWLNCILDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52NO.2C17H12N.C12H10N.2C11H8N.C6H5NO2.5Ir/c1-5-9-11-16-34(7-3)36-21-25-38(26-22-36)41-30-42(39-27-23-37(24-28-39)35(8-4)17-12-10-6-2)33-44(32-41)47-43-19-15-18-40(31-43)45-20-13-14-29-46-45;2*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h13-15,19-35H,5-12,16-17H2,1-4H3;2*1-9,11-13H;2-5,7-9H,1H3;2*1-6,8-9H;1-4H,(H,8,9);;;;;/q6*-1;;;;;;.

What are the key properties of 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid?

2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid has a molecular weight of 2644.30 g/mol, XLogP of 30.98, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 158213073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).