2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene

C54H33F2IrN2O2S- — CID 161315394

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene (PubChem CID 161315394) has the molecular formula C54H33F2IrN2O2S- and a molecular weight of 1004.15 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene
• PubChem CID: 161315394
• Molecular Formula: C54H33F2IrN2O2S-
• Molecular Weight: 1004.15 g/mol
• Exact Mass: 1004.19
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3cccc4c3sc3ccccc34)cccc21
• InChI: InChI=1S/C37H22S.C11H6F2N.C6H5NO2.Ir/c1-5-18-30-23(11-1)24-12-2-6-19-31(24)37(30)32-20-7-3-14-29(32)35-26(15-10-21-33(35)37)28-17-9-16-27-25-13-4-8-22-34(25)38-36(27)28;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h1-22H;1-4,6-7H;1-4H,(H,8,9);/q;-1
• InChIKey: KZTKRESSNZCFGR-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.15
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene (CID 161315394) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3cccc4c3sc3ccccc34)cccc21.

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene?

The InChIKey is KZTKRESSNZCFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22S.C11H6F2N.C6H5NO2.Ir/c1-5-18-30-23(11-1)24-12-2-6-19-31(24)37(30)32-20-7-3-14-29(32)35-26(15-10-21-33(35)37)28-17-9-16-27-25-13-4-8-22-34(25)38-36(27)28;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h1-22H;1-4,6-7H;1-4H,(H,8,9);/q;-1;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene has a molecular weight of 1004.15 g/mol, XLogP of 13.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid;4-(9,9'-spirobi[fluorene]-4'-yl)dibenzothiophene is sourced from PubChem (CID 161315394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).