4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate

C50H32F6IrN4PS2 — CID 157463767

About 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate

4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate (PubChem CID 157463767) has the molecular formula C50H32F6IrN4PS2 and a molecular weight of 1090.15 g/mol. Its IUPAC name is 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate.

Molecular Properties

• Compound Name: 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate
• PubChem CID: 157463767
• Molecular Formula: C50H32F6IrN4PS2
• Molecular Weight: 1090.15 g/mol
• Exact Mass: 1090.13
• IUPAC Name: 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate
• SMILES: F[P-](F)(F)(F)(F)F.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
• InChI: InChI=1S/C24H16N2.2C13H8NS.F6P.Ir/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-7(2,3,4,5)6;/h1-16H;2*1-6,8-9H;;/q;3*-1;+3
• InChIKey: NAYCBHPBUARHQV-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.15
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate?

The IUPAC name of 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate (CID 157463767) is 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate.

What is the SMILES notation for 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate?

The canonical SMILES for 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate is F[P-](F)(F)(F)(F)F.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.

What is the InChIKey of 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate?

The InChIKey is NAYCBHPBUARHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.2C13H8NS.F6P.Ir/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-7(2,3,4,5)6;/h1-16H;2*1-6,8-9H;;/q;3*-1;+3.

What are the key properties of 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate?

4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate has a molecular weight of 1090.15 g/mol, XLogP of 17.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-diphenyl-1,10-phenanthroline;iridium(3+);bis(2-phenyl-1,3-benzothiazole);hexafluorophosphate is sourced from PubChem (CID 157463767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).