pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole

C75H48Ir5N5OS5-5 — CID 158479930

About pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole

pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole (PubChem CID 158479930) has the molecular formula C75H48Ir5N5OS5-5 and a molecular weight of 2156.66 g/mol. Its IUPAC name is pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole
• PubChem CID: 158479930
• Molecular Formula: C75H48Ir5N5OS5-5
• Molecular Weight: 2156.66 g/mol
• Exact Mass: 2159.06
• IUPAC Name: pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole
• SMILES: COc1c[c-]c(-c2nc3ccccc3s2)cc1.Cc1c[c-]c(-c2nc3ccccc3s2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/2C17H10NS.C14H10NOS.C14H10NS.C13H8NS.5Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17;1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17-14;1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;;;;;/h1-8,10-11H;1-9,11H;2-6,8-9H,1H3;2-8H,1H3;1-6,8-9H;;;;;/q5*-1
• InChIKey: VMWJRAHQWGSIDM-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 73.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.66
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole?

The IUPAC name of pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole (CID 158479930) is pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole.

What is the SMILES notation for pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole?

The canonical SMILES for pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole is COc1c[c-]c(-c2nc3ccccc3s2)cc1.Cc1c[c-]c(-c2nc3ccccc3s2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole?

The InChIKey is VMWJRAHQWGSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H10NS.C14H10NOS.C14H10NS.C13H8NS.5Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17;1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17-14;1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;;;;;/h1-8,10-11H;1-9,11H;2-6,8-9H,1H3;2-8H,1H3;1-6,8-9H;;;;;/q5*-1;;;;;.

What are the key properties of pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole?

pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole has a molecular weight of 2156.66 g/mol, XLogP of 21.43, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1,3-benzothiazole;2-(4-methylbenzene-6-id-1-yl)-1,3-benzothiazole;2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 158479930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).