bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)

C97H80Ir5N5O4-5 — CID 157248291

About bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)

bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine) (PubChem CID 157248291) has the molecular formula C97H80Ir5N5O4-5 and a molecular weight of 2340.82 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine).

Molecular Properties

• Compound Name: bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)
• PubChem CID: 157248291
• Molecular Formula: C97H80Ir5N5O4-5
• Molecular Weight: 2340.82 g/mol
• Exact Mass: 2343.44
• IUPAC Name: bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccccc1-c1c[c-]c(-c2ccccn2)cc1.Cc1ccccc1-c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
• InChI: InChI=1S/2C18H14N.3C17H12N.2C5H8O2.5Ir/c2*1-14-6-2-3-7-17(14)15-9-11-16(12-10-15)18-8-4-5-13-19-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;2*1-4(6)3-5(2)7;;;;;/h2*2-11,13H,1H3;1-9,11-13H;2*1-11,13H;2*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: ZCGMQKBGDFESLI-UHFFFAOYSA-N
• XLogP: 23.76
• TPSA: 139.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2340.82
LogP ≤ 5	23.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)?

The IUPAC name of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine) (CID 157248291) is bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine).

What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)?

The canonical SMILES for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccccc1-c1c[c-]c(-c2ccccn2)cc1.Cc1ccccc1-c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.

What is the InChIKey of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)?

The InChIKey is ZCGMQKBGDFESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N.3C17H12N.2C5H8O2.5Ir/c2*1-14-6-2-3-7-17(14)15-9-11-16(12-10-15)18-8-4-5-13-19-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;2*1-4(6)3-5(2)7;;;;;/h2*2-11,13H,1H3;1-9,11-13H;2*1-11,13H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;.

What are the key properties of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine)?

bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine) has a molecular weight of 2340.82 g/mol, XLogP of 23.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 157248291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).