ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)

C100H104Ir2N4O2P2-2 — CID 158339644

About ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)

ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine) (PubChem CID 158339644) has the molecular formula C100H104Ir2N4O2P2-2 and a molecular weight of 1840.34 g/mol. Its IUPAC name is ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)
• PubChem CID: 158339644
• Molecular Formula: C100H104Ir2N4O2P2-2
• Molecular Weight: 1840.34 g/mol
• Exact Mass: 1840.69
• IUPAC Name: ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)
• SMILES: CC.CC.CC.CC.CC.CC.Oc1ccccc1[PH+](c1ccccc1)c1ccccc1.Oc1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/2C18H15OP.2C15H10N.2C11H8N.6C2H6.2Ir/c2*19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;6*1-2;;/h2*1-14,19H;2*1-7,9-11H;2*1-6,8-9H;6*1-2H3;;/q;;4*-1;;;;;;;;/p+2
• InChIKey: DVSUUPAHMFJPKE-UHFFFAOYSA-P
• XLogP: 24.42
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1840.34
LogP ≤ 5	24.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)?

The IUPAC name of ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine) (CID 158339644) is ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine).

What is the SMILES notation for ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)?

The canonical SMILES for ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine) is CC.CC.CC.CC.CC.CC.Oc1ccccc1[PH+](c1ccccc1)c1ccccc1.Oc1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)?

The InChIKey is DVSUUPAHMFJPKE-UHFFFAOYSA-P. The full InChI is InChI=1S/2C18H15OP.2C15H10N.2C11H8N.6C2H6.2Ir/c2*19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;6*1-2;;/h2*1-14,19H;2*1-7,9-11H;2*1-6,8-9H;6*1-2H3;;/q;;4*-1;;;;;;;;/p+2.

What are the key properties of ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine)?

ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine) has a molecular weight of 1840.34 g/mol, XLogP of 24.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;bis((2-hydroxyphenyl)-diphenylphosphanium);bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyridine) is sourced from PubChem (CID 158339644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).