tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline

C106H84Ir4N10O9S-4 — CID 158584073

About tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline

tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline (PubChem CID 158584073) has the molecular formula C106H84Ir4N10O9S-4 and a molecular weight of 2442.83 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline.

Molecular Properties

• Compound Name: tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline
• PubChem CID: 158584073
• Molecular Formula: C106H84Ir4N10O9S-4
• Molecular Weight: 2442.83 g/mol
• Exact Mass: 2444.47
• IUPAC Name: tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccn2)ccc1-c1nccc2ccccc12.[c-]1cc(-c2cnc3ccccc3n2)ccc1-c1cnc2ccccc2n1.[c-]1cc(-c2nc3ccccc3o2)ccc1-c1nccc2ccccc12.[c-]1cc(-c2nc3ccccc3s2)ccc1-c1nccc2ccccc12
• InChI: InChI=1S/C22H13N4.C22H13N2O.C22H13N2S.C20H13N2.4C5H8O2.4Ir/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22;2*1-2-6-18-15(5-1)13-14-23-21(18)16-9-11-17(12-10-16)22-24-19-7-3-4-8-20(19)25-22;1-2-6-18-15(5-1)12-14-22-20(18)17-10-8-16(9-11-17)19-7-3-4-13-21-19;4*1-4(6)3-5(2)7;;;;/h1-11,13-14H;2*1-9,11-14H;1-10,12-14H;4*3,6H,1-2H3;;;;/q4*-1
• InChIKey: RBEHWMPLWSWXKV-UHFFFAOYSA-N
• XLogP: 25.10
• TPSA: 291.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2442.83
LogP ≤ 5	25.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline?

The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline (CID 158584073) is tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline.

What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline?

The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccn2)ccc1-c1nccc2ccccc12.[c-]1cc(-c2cnc3ccccc3n2)ccc1-c1cnc2ccccc2n1.[c-]1cc(-c2nc3ccccc3o2)ccc1-c1nccc2ccccc12.[c-]1cc(-c2nc3ccccc3s2)ccc1-c1nccc2ccccc12.

What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline?

The InChIKey is RBEHWMPLWSWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N4.C22H13N2O.C22H13N2S.C20H13N2.4C5H8O2.4Ir/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22;2*1-2-6-18-15(5-1)13-14-23-21(18)16-9-11-17(12-10-16)22-24-19-7-3-4-8-20(19)25-22;1-2-6-18-15(5-1)12-14-22-20(18)17-10-8-16(9-11-17)19-7-3-4-13-21-19;4*1-4(6)3-5(2)7;;;;/h1-11,13-14H;2*1-9,11-14H;1-10,12-14H;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline?

tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline has a molecular weight of 2442.83 g/mol, XLogP of 25.10, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzothiazole;2-(4-isoquinolin-1-ylbenzene-5-id-1-yl)-1,3-benzoxazole;1-(4-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline;2-(4-quinoxalin-2-ylbenzene-5-id-1-yl)quinoxaline is sourced from PubChem (CID 158584073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).