2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium

C36H27F7IrNO2- — CID 59859350

About 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium

2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium (PubChem CID 59859350) has the molecular formula C36H27F7IrNO2- and a molecular weight of 830.82 g/mol. Its IUPAC name is 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium.

Molecular Properties

• Compound Name: 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium
• PubChem CID: 59859350
• Molecular Formula: C36H27F7IrNO2-
• Molecular Weight: 830.82 g/mol
• Exact Mass: 831.16
• IUPAC Name: 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium
• SMILES: CC(=O)CC(C)O.FC(F)(F)C(F)(F)C(F)(F)C1(c2ccccc2)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir]
• InChI: InChI=1S/C31H17F7N.C5H10O2.Ir/c32-29(33,30(34,35)31(36,37)38)28(21-9-2-1-3-10-21)24-12-6-5-11-22(24)23-16-14-20(18-25(23)28)27-17-15-19-8-4-7-13-26(19)39-27;1-4(6)3-5(2)7;/h1-13,15-18H;4,6H,3H2,1-2H3;/q-1
• InChIKey: JFIBOLXDSSBKLN-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.82
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium?

The IUPAC name of 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium (CID 59859350) is 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium.

What is the SMILES notation for 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium?

The canonical SMILES for 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium is CC(=O)CC(C)O.FC(F)(F)C(F)(F)C(F)(F)C1(c2ccccc2)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].

What is the InChIKey of 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium?

The InChIKey is JFIBOLXDSSBKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F7N.C5H10O2.Ir/c32-29(33,30(34,35)31(36,37)38)28(21-9-2-1-3-10-21)24-12-6-5-11-22(24)23-16-14-20(18-25(23)28)27-17-15-19-8-4-7-13-26(19)39-27;1-4(6)3-5(2)7;/h1-13,15-18H;4,6H,3H2,1-2H3;/q-1;;.

What are the key properties of 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium?

2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium has a molecular weight of 830.82 g/mol, XLogP of 9.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium is sourced from PubChem (CID 59859350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).