2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium

C56H30IrNO4- — CID 58240141

About 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium

2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 58240141) has the molecular formula C56H30IrNO4- and a molecular weight of 973.08 g/mol. Its IUPAC name is 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 58240141
• Molecular Formula: C56H30IrNO4-
• Molecular Weight: 973.08 g/mol
• Exact Mass: 973.18
• IUPAC Name: 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: C#CC#CCOc1cc2c(cc1OCC#CC#C)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5ccccn5)c4)ccc31)c1cc(OC#CC#CC)c(OC#CC#CC)cc1-2.[Ir]
• InChI: InChI=1S/C56H30NO4.Ir/c1-5-9-17-30-58-52-36-45-46-37-53(59-31-18-10-6-2)55(61-33-20-12-8-4)39-50(46)56(49(45)38-54(52)60-32-19-11-7-3)47-25-14-13-24-43(47)44-35-41(27-28-48(44)56)40-22-21-23-42(34-40)51-26-15-16-29-57-51;/h1,3,13-16,21-22,24-29,34-39H,30,32H2,2,4H3;/q-1
• InChIKey: RWNGYKZYEWEJHJ-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 49.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.08
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium (CID 58240141) is 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium is C#CC#CCOc1cc2c(cc1OCC#CC#C)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5ccccn5)c4)ccc31)c1cc(OC#CC#CC)c(OC#CC#CC)cc1-2.[Ir].

What is the InChIKey of 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is RWNGYKZYEWEJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30NO4.Ir/c1-5-9-17-30-58-52-36-45-46-37-53(59-31-18-10-6-2)55(61-33-20-12-8-4)39-50(46)56(49(45)38-54(52)60-32-19-11-7-3)47-25-14-13-24-43(47)44-35-41(27-28-48(44)56)40-22-21-23-42(34-40)51-26-15-16-29-57-51;/h1,3,13-16,21-22,24-29,34-39H,30,32H2,2,4H3;/q-1;.

What are the key properties of 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium?

2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 973.08 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 58240141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).