tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline

C84H84Ir4N8O8-4 — CID 160567585

About tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline

tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline (PubChem CID 160567585) has the molecular formula C84H84Ir4N8O8-4 and a molecular weight of 2102.51 g/mol. Its IUPAC name is tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline.

Molecular Properties

• Compound Name: tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline
• PubChem CID: 160567585
• Molecular Formula: C84H84Ir4N8O8-4
• Molecular Weight: 2102.51 g/mol
• Exact Mass: 2104.50
• IUPAC Name: tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2nncc3ccc(C)cc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1ncccn1.[c-]1ccccc1-c1cnc2ccccc2n1
• InChI: InChI=1S/C16H13N2.3C14H9N2.C11H20O2.3C5H8O2.4Ir/c1-11-3-6-13(7-4-11)16-15-9-12(2)5-8-14(15)10-17-18-16;1-2-7-12-11(5-1)6-3-8-13(12)14-15-9-4-10-16-14;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h3-6,8-10H,1-2H3;1-7,9-10H;1-6,8-10H;1-8,10H;7,12H,1-6H3;3*3,6H,1-2H3;;;;/q4*-1
• InChIKey: OYMMFCJAXFHGPG-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 252.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.51
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	4
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);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline?

The IUPAC name of tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline (CID 160567585) is tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline.

What is the SMILES notation for tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline?

The canonical SMILES for tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2nncc3ccc(C)cc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1ncccn1.[c-]1ccccc1-c1cnc2ccccc2n1.

What is the InChIKey of tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline?

The InChIKey is OYMMFCJAXFHGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.3C14H9N2.C11H20O2.3C5H8O2.4Ir/c1-11-3-6-13(7-4-11)16-15-9-12(2)5-8-14(15)10-17-18-16;1-2-7-12-11(5-1)6-3-8-13(12)14-15-9-4-10-16-14;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h3-6,8-10H,1-2H3;1-7,9-10H;1-6,8-10H;1-8,10H;7,12H,1-6H3;3*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline?

tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline has a molecular weight of 2102.51 g/mol, XLogP of 19.20, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline is sourced from PubChem (CID 160567585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).