1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine

C216H184Ir3N8S-6 — CID 161277936

About 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine

1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 161277936) has the molecular formula C216H184Ir3N8S-6 and a molecular weight of 3500.62 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 161277936
• Molecular Formula: C216H184Ir3N8S-6
• Molecular Weight: 3500.62 g/mol
• Exact Mass: 3500.33
• IUPAC Name: 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine
• SMILES: Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)cc2c(-c3ccccc3)cc(-c3ccccc3)cc12.Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3ccccc3)c2)nc2ccc(-c3ccccc3)cc12.Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3ccccc3)c2)nc2ccc(-c3ccccc3)cc12.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C53H46N.C35H32N.2C34H25N2.C31H28NS.C29H28N.3Ir/c1-38-19-16-20-39(2)52(38)53-50-36-47(42-26-12-6-13-27-42)35-48(43-28-14-7-15-29-43)49(50)37-51(54-53)46-32-18-31-45(34-46)44-30-17-25-41(33-44)24-9-4-3-8-21-40-22-10-5-11-23-40;1(5-13-28-14-7-3-8-15-28)2-6-16-29-17-11-20-31(25-29)32-21-12-22-34(26-32)35-27-33(23-24-36-35)30-18-9-4-10-19-30;2*1-23-11-9-12-24(2)32(23)33-30-22-28(26-15-7-4-8-16-26)19-20-31(30)35-34(36-33)29-18-10-17-27(21-29)25-13-5-3-6-14-25;1(4-12-24-13-6-3-7-14-24)2-5-15-25-16-10-17-26(22-25)27-18-11-19-28(23-27)31-32-29-20-8-9-21-30(29)33-31;1(4-12-24-13-6-3-7-14-24)2-5-15-25-16-10-17-26(22-25)27-18-11-19-28(23-27)29-20-8-9-21-30-29;;;/h5-7,10-20,22-23,25-31,33-37H,3-4,8-9,21,24H2,1-2H3;3-4,7-12,14-15,17-21,23-27H,1-2,5-6,13,16H2;2*3-17,19-22H,1-2H3;3,6-11,13-14,16-18,20-23H,1-2,4-5,12,15H2;3,6-11,13-14,16-18,20-23H,1-2,4-5,12,15H2;;;/q6*-1
• InChIKey: WHYXSTPBJQZYKA-UHFFFAOYSA-N
• XLogP: 57.32
• TPSA: 103.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3500.62
LogP ≤ 5	57.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine?

The IUPAC name of 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine (CID 161277936) is 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine?

The canonical SMILES for 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine is Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)cc2c(-c3ccccc3)cc(-c3ccccc3)cc12.Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3ccccc3)c2)nc2ccc(-c3ccccc3)cc12.Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3ccccc3)c2)nc2ccc(-c3ccccc3)cc12.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1nc2ccccc2s1.

What is the InChIKey of 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine?

The InChIKey is WHYXSTPBJQZYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N.C35H32N.2C34H25N2.C31H28NS.C29H28N.3Ir/c1-38-19-16-20-39(2)52(38)53-50-36-47(42-26-12-6-13-27-42)35-48(43-28-14-7-15-29-43)49(50)37-51(54-53)46-32-18-31-45(34-46)44-30-17-25-41(33-44)24-9-4-3-8-21-40-22-10-5-11-23-40;1(5-13-28-14-7-3-8-15-28)2-6-16-29-17-11-20-31(25-29)32-21-12-22-34(26-32)35-27-33(23-24-36-35)30-18-9-4-10-19-30;2*1-23-11-9-12-24(2)32(23)33-30-22-28(26-15-7-4-8-16-26)19-20-31(30)35-34(36-33)29-18-10-17-27(21-29)25-13-5-3-6-14-25;1(4-12-24-13-6-3-7-14-24)2-5-15-25-16-10-17-26(22-25)27-18-11-19-28(23-27)31-32-29-20-8-9-21-30(29)33-31;1(4-12-24-13-6-3-7-14-24)2-5-15-25-16-10-17-26(22-25)27-18-11-19-28(23-27)29-20-8-9-21-30-29;;;/h5-7,10-20,22-23,25-31,33-37H,3-4,8-9,21,24H2,1-2H3;3-4,7-12,14-15,17-21,23-27H,1-2,5-6,13,16H2;2*3-17,19-22H,1-2H3;3,6-11,13-14,16-18,20-23H,1-2,4-5,12,15H2;3,6-11,13-14,16-18,20-23H,1-2,4-5,12,15H2;;;/q6*-1;;;.

What are the key properties of 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine?

1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 3500.62 g/mol, XLogP of 57.32, 48 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline;bis(4-(2,6-dimethylphenyl)-6-phenyl-2-(3-phenylbenzene-6-id-1-yl)quinazoline);tris(iridium);2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine;4-phenyl-2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 161277936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).