2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline

C122H120Ir4N4O4S-4 — CID 158983523

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline (PubChem CID 158983523) has the molecular formula C122H120Ir4N4O4S-4 and a molecular weight of 2507.26 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline
• PubChem CID: 158983523
• Molecular Formula: C122H120Ir4N4O4S-4
• Molecular Weight: 2507.26 g/mol
• Exact Mass: 2508.76
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline
• SMILES: CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C41H38N.C37H36N.C15H10N.C13H8NS.C11H20O2.C5H8O2.4Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h7-11,13-27H,1-6H3;7-10,12-25H,1-6H3;1-7,9-11H;1-8H;7,12H,1-6H3;3,6H,1-2H3;;;;/q4*-1
• InChIKey: KNEPHOWROATMBM-UHFFFAOYSA-N
• XLogP: 33.03
• TPSA: 126.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2507.26
LogP ≤ 5	33.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline (CID 158983523) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline?

The InChIKey is KNEPHOWROATMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N.C37H36N.C15H10N.C13H8NS.C11H20O2.C5H8O2.4Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h7-11,13-27H,1-6H3;7-10,12-25H,1-6H3;1-7,9-11H;1-8H;7,12H,1-6H3;3,6H,1-2H3;;;;/q4*-1;;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline has a molecular weight of 2507.26 g/mol, XLogP of 33.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-phenylisoquinoline is sourced from PubChem (CID 158983523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).