6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine

C38H28F2IrN2O-2 — CID 167337735

About 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine

6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine (PubChem CID 167337735) has the molecular formula C38H28F2IrN2O-2 and a molecular weight of 758.87 g/mol. Its IUPAC name is 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine
• PubChem CID: 167337735
• Molecular Formula: C38H28F2IrN2O-2
• Molecular Weight: 758.87 g/mol
• Exact Mass: 759.18
• IUPAC Name: 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine
• SMILES: Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)C4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C27H20F2NO.C11H8N.Ir/c1-16-12-22-21-4-2-3-5-24(21)31-26(22)23(13-16)25-20-7-6-17(14-18(20)9-11-30-25)19-8-10-27(28,29)15-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9,11-12,14,19H,8,10,15H2,1H3;1-6,8-9H;/q2*-1
• InChIKey: BIJATQQJCXLYQA-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?

The IUPAC name of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine (CID 167337735) is 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine.

What is the SMILES notation for 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?

The canonical SMILES for 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine is Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)C4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?

The InChIKey is BIJATQQJCXLYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2NO.C11H8N.Ir/c1-16-12-22-21-4-2-3-5-24(21)31-26(22)23(13-16)25-20-7-6-17(14-18(20)9-11-30-25)19-8-10-27(28,29)15-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9,11-12,14,19H,8,10,15H2,1H3;1-6,8-9H;/q2*-1;.

What are the key properties of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?

6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine has a molecular weight of 758.87 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-difluorocyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 167337735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).