pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)

C114H81Ir3N9O2S5-2 — CID 158606000

About pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)

pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine) (PubChem CID 158606000) has the molecular formula C114H81Ir3N9O2S5-2 and a molecular weight of 2345.95 g/mol. Its IUPAC name is pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine).

Molecular Properties

• Compound Name: pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
• PubChem CID: 158606000
• Molecular Formula: C114H81Ir3N9O2S5-2
• Molecular Weight: 2345.95 g/mol
• Exact Mass: 2346.40
• IUPAC Name: pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
• SMILES: CC(=O)C=C(C)O.[Ir+3].[Ir+3].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/5C13H8NS.C11H9N.3C11H8N.C5H8O2.3Ir/c5*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h5*1-8H;1-9H;3*1-6,8-9H;3,6H,1-2H3;;;/q5*-1;;3*-1;;;2*+3
• InChIKey: VYYZWSVTWVJSPP-UHFFFAOYSA-N
• XLogP: 30.24
• TPSA: 153.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2345.95
LogP ≤ 5	30.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)?

The IUPAC name of pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine) (CID 158606000) is pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine).

What is the SMILES notation for pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)?

The canonical SMILES for pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine) is CC(=O)C=C(C)O.[Ir+3].[Ir+3].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1.

What is the InChIKey of pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)?

The InChIKey is VYYZWSVTWVJSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/5C13H8NS.C11H9N.3C11H8N.C5H8O2.3Ir/c5*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h5*1-8H;1-9H;3*1-6,8-9H;3,6H,1-2H3;;;/q5*-1;;3*-1;;;2*+3.

What are the key properties of pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)?

pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine) has a molecular weight of 2345.95 g/mol, XLogP of 30.24, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine) is sourced from PubChem (CID 158606000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).