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;1-phenylisoquinoline

C72H57IrN3O-2 — CID 59760557

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;1-phenylisoquinoline

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;1-phenylisoquinoline (PubChem CID 59760557) has the molecular formula C72H57IrN3O-2 and a molecular weight of 1172.49 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;1-phenylisoquinoline.

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;1-phenylisoquinoline
• PubChem CID: 59760557
• Molecular Formula: C72H57IrN3O-2
• Molecular Weight: 1172.49 g/mol
• Exact Mass: 1172.41
• 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;1-phenylisoquinoline
• SMILES: CCCCCCCc1ccc(-c2ccc(N3c4ccc(C)cc4Oc4cc(-c5ccc6c(c5)C5(c7ccc[c-]c7-c7ncccc75)c5cc(C)ccc5-6)ccc43)cc2)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C57H47N2O.C15H10N.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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h9-11,14-36H,4-8,12H2,1-3H3;1-7,9-11H;/q2*-1
• InChIKey: IJRZHFYLTCXERZ-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.49
LogP ≤ 5	18.96
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;1-phenylisoquinoline?

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;1-phenylisoquinoline (CID 59760557) 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;1-phenylisoquinoline.

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;1-phenylisoquinoline?

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;1-phenylisoquinoline is CCCCCCCc1ccc(-c2ccc(N3c4ccc(C)cc4Oc4cc(-c5ccc6c(c5)C5(c7ccc[c-]c7-c7ncccc75)c5cc(C)ccc5-6)ccc43)cc2)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.

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;1-phenylisoquinoline?

The InChIKey is IJRZHFYLTCXERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N2O.C15H10N.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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h9-11,14-36H,4-8,12H2,1-3H3;1-7,9-11H;/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;1-phenylisoquinoline?

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;1-phenylisoquinoline has a molecular weight of 1172.49 g/mol, XLogP of 18.96, 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;1-phenylisoquinoline is sourced from PubChem (CID 59760557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).