1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole

C43H30IrN2S-2 — CID 155623895

About 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole

1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole (PubChem CID 155623895) has the molecular formula C43H30IrN2S-2 and a molecular weight of 799.01 g/mol. Its IUPAC name is 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
• PubChem CID: 155623895
• Molecular Formula: C43H30IrN2S-2
• Molecular Weight: 799.01 g/mol
• Exact Mass: 799.18
• IUPAC Name: 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
• SMILES: CC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2ccccc21.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C24H18N.C19H12NS.Ir/c1-24(2)21-10-6-5-9-19(21)20-15-17(11-12-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;/h3-10,12-15H,1-2H3;1-9,11-13H;/q2*-1
• InChIKey: BJIXCAGZVZHKRV-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	11.44
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 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole?

The IUPAC name of 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole (CID 155623895) is 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole.

What is the SMILES notation for 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole?

The canonical SMILES for 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole is CC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2ccccc21.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.

What is the InChIKey of 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole?

The InChIKey is BJIXCAGZVZHKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C19H12NS.Ir/c1-24(2)21-10-6-5-9-19(21)20-15-17(11-12-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;/h3-10,12-15H,1-2H3;1-9,11-13H;/q2*-1;.

What are the key properties of 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole?

1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole has a molecular weight of 799.01 g/mol, XLogP of 11.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 155623895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).