2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)

C126H87Ir3N9S3-6 — CID 158513905

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) (PubChem CID 158513905) has the molecular formula C126H87Ir3N9S3-6 and a molecular weight of 2400.00 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole).

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)
• PubChem CID: 158513905
• Molecular Formula: C126H87Ir3N9S3-6
• Molecular Weight: 2400.00 g/mol
• Exact Mass: 2400.52
• IUPAC Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)
• SMILES: CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccncc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4cnccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ncccc4n3)cc21.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/3C23H17N2.3C19H12NS.3Ir/c1-23(2)18-7-4-3-6-16(18)17-10-9-15(14-19(17)23)20-11-12-21-22(25-20)8-5-13-24-21;1-23(2)19-6-4-3-5-17(19)18-9-7-16(13-20(18)23)21-10-8-15-11-12-24-14-22(15)25-21;1-23(2)19-6-4-3-5-17(19)18-9-7-15(13-20(18)23)21-10-8-16-14-24-12-11-22(16)25-21;3*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;;;/h3-8,10-14H,1-2H3;2*3-6,8-14H,1-2H3;3*1-9,11-13H;;;/q6*-1
• InChIKey: ZWSBVKKJMQGLTR-UHFFFAOYSA-N
• XLogP: 32.49
• TPSA: 116.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.00
LogP ≤ 5	32.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)?

The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) (CID 158513905) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole).

What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)?

The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) is CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccncc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4cnccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ncccc4n3)cc21.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.

What is the InChIKey of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)?

The InChIKey is ZWSBVKKJMQGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H17N2.3C19H12NS.3Ir/c1-23(2)18-7-4-3-6-16(18)17-10-9-15(14-19(17)23)20-11-12-21-22(25-20)8-5-13-24-21;1-23(2)19-6-4-3-5-17(19)18-9-7-16(13-20(18)23)21-10-8-15-11-12-24-14-22(15)25-21;1-23(2)19-6-4-3-5-17(19)18-9-7-15(13-20(18)23)21-10-8-16-14-24-12-11-22(16)25-21;3*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;;;/h3-8,10-14H,1-2H3;2*3-6,8-14H,1-2H3;3*1-9,11-13H;;;/q6*-1;;;.

What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)?

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) has a molecular weight of 2400.00 g/mol, XLogP of 32.49, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) is sourced from PubChem (CID 158513905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).