iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine

C33H21F3IrN2S-2 — CID 59859409

About iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine

iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 59859409) has the molecular formula C33H21F3IrN2S-2 and a molecular weight of 726.82 g/mol. Its IUPAC name is iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
• PubChem CID: 59859409
• Molecular Formula: C33H21F3IrN2S-2
• Molecular Weight: 726.82 g/mol
• Exact Mass: 727.10
• IUPAC Name: iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
• SMILES: CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[Ir].[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C24H15F3N.C9H6NS.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;1-2-6-10-8(4-1)9-5-3-7-11-9;/h2-9,11-14H,1H3;1-4,6-7H;/q2*-1
• InChIKey: ZKWAFKRNNMXGGM-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	9.16
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 iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

The IUPAC name of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine (CID 59859409) is iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine.

What is the SMILES notation for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

The canonical SMILES for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine is CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[Ir].[c-]1ccsc1-c1ccccn1.

What is the InChIKey of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

The InChIKey is ZKWAFKRNNMXGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N.C9H6NS.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;1-2-6-10-8(4-1)9-5-3-7-11-9;/h2-9,11-14H,1H3;1-4,6-7H;/q2*-1;.

What are the key properties of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 726.82 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 59859409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).