bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C63H69F3Ir2N4O4-2 — CID 160527823

About bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 160527823) has the molecular formula C63H69F3Ir2N4O4-2 and a molecular weight of 1387.70 g/mol. Its IUPAC name is bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

• Compound Name: bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
• PubChem CID: 160527823
• Molecular Formula: C63H69F3Ir2N4O4-2
• Molecular Weight: 1387.70 g/mol
• Exact Mass: 1388.45
• IUPAC Name: bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
• SMILES: CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/2C22H15N2.C11H24O2.C8H15F3O2.2Ir/c2*1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;;/h2*1-12,14-16H;8-9,12-13H,7H2,1-6H3;5-6,12-13H,4H2,1-3H3;;/q2*-1
• InChIKey: RERCKHSOSYUQKF-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 132.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1387.70
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

The IUPAC name of bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 160527823) is bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

What is the SMILES notation for bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

The canonical SMILES for bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

The InChIKey is RERCKHSOSYUQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H15N2.C11H24O2.C8H15F3O2.2Ir/c2*1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;;/h2*1-12,14-16H;8-9,12-13H,7H2,1-6H3;5-6,12-13H,4H2,1-3H3;;/q2*-1;;;;.

What are the key properties of bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 1387.70 g/mol, XLogP of 14.45, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 160527823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).