1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine

C90H82Ir3N3O2-3 — CID 157204338

About 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine

1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine (PubChem CID 157204338) has the molecular formula C90H82Ir3N3O2-3 and a molecular weight of 1814.32 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine
• PubChem CID: 157204338
• Molecular Formula: C90H82Ir3N3O2-3
• Molecular Weight: 1814.32 g/mol
• Exact Mass: 1815.53
• IUPAC Name: 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine
• SMILES: CC(=O)C=C(C)O.CCCCCCCCc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C35H26N.C31H24N.C19H24N.C5H8O2.3Ir/c1-24-10-14-26(15-11-24)31-21-32(27-16-12-25(2)13-17-27)23-33(22-31)29-7-5-8-30(20-29)35-34-9-4-3-6-28(34)18-19-36-35;1-22-9-13-24(14-10-22)28-19-29(25-15-11-23(2)12-16-25)21-30(20-28)26-6-5-7-27(18-26)31-8-3-4-17-32-31;1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19-11-8-9-16-20-19;1-4(6)3-5(2)7;;;/h3-7,9-23H,1-2H3;3-6,8-21H,1-2H3;8-9,11-14,16H,2-7,10H2,1H3;3,6H,1-2H3;;;/q3*-1
• InChIKey: BXDXACAJHMEVGX-UHFFFAOYSA-N
• XLogP: 23.97
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1814.32
LogP ≤ 5	23.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine (CID 157204338) is 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine is CC(=O)C=C(C)O.CCCCCCCCc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].

What is the InChIKey of 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine?

The InChIKey is BXDXACAJHMEVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N.C31H24N.C19H24N.C5H8O2.3Ir/c1-24-10-14-26(15-11-24)31-21-32(27-16-12-25(2)13-17-27)23-33(22-31)29-7-5-8-30(20-29)35-34-9-4-3-6-28(34)18-19-36-35;1-22-9-13-24(14-10-22)28-19-29(25-15-11-23(2)12-16-25)21-30(20-28)26-6-5-7-27(18-26)31-8-3-4-17-32-31;1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19-11-8-9-16-20-19;1-4(6)3-5(2)7;;;/h3-7,9-23H,1-2H3;3-6,8-21H,1-2H3;8-9,11-14,16H,2-7,10H2,1H3;3,6H,1-2H3;;;/q3*-1;;;;.

What are the key properties of 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine?

1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine has a molecular weight of 1814.32 g/mol, XLogP of 23.97, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 157204338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).