3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine

C33H24IrN2S-2 — CID 59798548

About 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 59798548) has the molecular formula C33H24IrN2S-2 and a molecular weight of 672.85 g/mol. Its IUPAC name is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
• PubChem CID: 59798548
• Molecular Formula: C33H24IrN2S-2
• Molecular Weight: 672.85 g/mol
• Exact Mass: 673.13
• IUPAC Name: 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
• SMILES: CC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[Ir].[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C24H18N.C9H6NS.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-2-6-10-8(4-1)9-5-3-7-11-9;/h3-10,12-15H,1-2H3;1-4,6-7H;/q2*-1
• InChIKey: JXVBDRUBZHEFJX-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.85
LogP ≤ 5	8.62
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 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?

The IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine (CID 59798548) is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine.

What is the SMILES notation for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?

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

What is the InChIKey of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?

The InChIKey is JXVBDRUBZHEFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C9H6NS.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-2-6-10-8(4-1)9-5-3-7-11-9;/h3-10,12-15H,1-2H3;1-4,6-7H;/q2*-1;.

What are the key properties of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine?

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 672.85 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 59798548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).