bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc

C63H42FIrN5O2S2Zn-2 — CID 157299096

About bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc

bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc (PubChem CID 157299096) has the molecular formula C63H42FIrN5O2S2Zn-2 and a molecular weight of 1241.80 g/mol. Its IUPAC name is bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc.

Molecular Properties

• Compound Name: bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc
• PubChem CID: 157299096
• Molecular Formula: C63H42FIrN5O2S2Zn-2
• Molecular Weight: 1241.80 g/mol
• Exact Mass: 1240.17
• IUPAC Name: bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc
• SMILES: Cn1ccnc1-c1[c-]cccc1.Fc1cc(-c2[c-]cccc2)nc2cc3ccccc3cc12.Oc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccc2ccccc2c1-c1nc2ccccc2s1.[Ir].[Zn]
• InChI: InChI=1S/C19H11FN.2C17H11NOS.C10H9N2.Ir.Zn/c20-17-12-18(13-6-2-1-3-7-13)21-19-11-15-9-5-4-8-14(15)10-16(17)19;2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;1-12-8-7-11-10(12)9-5-3-2-4-6-9;;/h1-6,8-12H;2*1-10,19H;2-5,7-8H,1H3;;/q-1;;;-1
• InChIKey: IEBSPKWOLTTXMQ-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.80
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc?

The IUPAC name of bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc (CID 157299096) is bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc.

What is the SMILES notation for bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc?

The canonical SMILES for bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc is Cn1ccnc1-c1[c-]cccc1.Fc1cc(-c2[c-]cccc2)nc2cc3ccccc3cc12.Oc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccc2ccccc2c1-c1nc2ccccc2s1.[Ir].[Zn].

What is the InChIKey of bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc?

The InChIKey is IEBSPKWOLTTXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN.2C17H11NOS.C10H9N2.Ir.Zn/c20-17-12-18(13-6-2-1-3-7-13)21-19-11-15-9-5-4-8-14(15)10-16(17)19;2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;1-12-8-7-11-10(12)9-5-3-2-4-6-9;;/h1-6,8-12H;2*1-10,19H;2-5,7-8H,1H3;;/q-1;;;-1;;.

What are the key properties of bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc?

bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc has a molecular weight of 1241.80 g/mol, XLogP of 16.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);4-fluoro-2-phenylbenzo[g]quinoline;iridium;1-methyl-2-phenylimidazole;zinc is sourced from PubChem (CID 157299096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).