tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole

C88H68Ir5N5O7S4-5 — CID 158512288

About tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole

tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole (PubChem CID 158512288) has the molecular formula C88H68Ir5N5O7S4-5 and a molecular weight of 2396.89 g/mol. Its IUPAC name is tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
• PubChem CID: 158512288
• Molecular Formula: C88H68Ir5N5O7S4-5
• Molecular Weight: 2396.89 g/mol
• Exact Mass: 2399.22
• IUPAC Name: tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/2C17H10NS.C13H8NO.2C13H8NS.3C5H8O2.5Ir/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;3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;;;/h1-8,10-11H;1-9,11H;3*1-6,8-9H;3*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: YQJYMPWUADJPEK-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 189.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.89
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?

The IUPAC name of tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole (CID 158512288) is tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole.

What is the SMILES notation for tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?

The canonical SMILES for tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?

The InChIKey is YQJYMPWUADJPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H10NS.C13H8NO.2C13H8NS.3C5H8O2.5Ir/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;3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;;;/h1-8,10-11H;1-9,11H;3*1-6,8-9H;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;.

What are the key properties of tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?

tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole has a molecular weight of 2396.89 g/mol, XLogP of 23.75, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 158512288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).