10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine

C68H55IrN3O-2 — CID 59760551

About 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine

10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine (PubChem CID 59760551) has the molecular formula C68H55IrN3O-2 and a molecular weight of 1122.42 g/mol. Its IUPAC name is 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine
• PubChem CID: 59760551
• Molecular Formula: C68H55IrN3O-2
• Molecular Weight: 1122.42 g/mol
• Exact Mass: 1122.40
• IUPAC Name: 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine
• SMILES: CCCCCCCc1ccc(-c2ccc(N3c4ccc(C)cc4Oc4cc(-c5ccc6c(c5)C5(c7ccc[c-]c7-c7ncccc75)c5cc(C)ccc5-6)ccc43)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C57H47N2O.C11H8N.Ir/c1-4-5-6-7-8-12-39-18-20-40(21-19-39)41-22-26-44(27-23-41)59-52-30-17-38(3)34-54(52)60-55-36-43(25-31-53(55)59)42-24-29-46-45-28-16-37(2)33-50(45)57(51(46)35-42)48-14-10-9-13-47(48)56-49(57)15-11-32-58-56;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-11,14-36H,4-8,12H2,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: AOHATVOLYWBUPH-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.42
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine?

The IUPAC name of 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine (CID 59760551) is 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine.

What is the SMILES notation for 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine?

The canonical SMILES for 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine is CCCCCCCc1ccc(-c2ccc(N3c4ccc(C)cc4Oc4cc(-c5ccc6c(c5)C5(c7ccc[c-]c7-c7ncccc75)c5cc(C)ccc5-6)ccc43)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine?

The InChIKey is AOHATVOLYWBUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N2O.C11H8N.Ir/c1-4-5-6-7-8-12-39-18-20-40(21-19-39)41-22-26-44(27-23-41)59-52-30-17-38(3)34-54(52)60-55-36-43(25-31-53(55)59)42-24-29-46-45-28-16-37(2)33-50(45)57(51(46)35-42)48-14-10-9-13-47(48)56-49(57)15-11-32-58-56;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-11,14-36H,4-8,12H2,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine?

10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine has a molecular weight of 1122.42 g/mol, XLogP of 17.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine is sourced from PubChem (CID 59760551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).