2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline

C70H46IrN6-2 — CID 140587021

About 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline

2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline (PubChem CID 140587021) has the molecular formula C70H46IrN6-2 and a molecular weight of 1163.40 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline
• PubChem CID: 140587021
• Molecular Formula: C70H46IrN6-2
• Molecular Weight: 1163.40 g/mol
• Exact Mass: 1163.34
• IUPAC Name: 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline
• SMILES: [Ir].[c-]1ccc(-c2cccc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c3)c2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C55H36N5.C15H10N.Ir/c1-2-22-60-55(17-1)41-12-4-10-39(24-41)38-9-3-11-40(23-38)46-25-51(53-29-47(42-13-5-18-56-34-42)27-48(30-53)43-14-6-19-57-35-43)33-52(26-46)54-31-49(44-15-7-20-58-36-44)28-50(32-54)45-16-8-21-59-37-45;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-11,13-37H;1-7,9-11H;/q2*-1
• InChIKey: RFBTXTVSMFUOLT-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.40
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline?

The IUPAC name of 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline (CID 140587021) is 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline.

What is the SMILES notation for 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline?

The canonical SMILES for 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline is [Ir].[c-]1ccc(-c2cccc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c3)c2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline?

The InChIKey is RFBTXTVSMFUOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N5.C15H10N.Ir/c1-2-22-60-55(17-1)41-12-4-10-39(24-41)38-9-3-11-40(23-38)46-25-51(53-29-47(42-13-5-18-56-34-42)27-48(30-53)43-14-6-19-57-35-43)33-52(26-46)54-31-49(44-15-7-20-58-36-44)28-50(32-54)45-16-8-21-59-37-45;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-11,13-37H;1-7,9-11H;/q2*-1;.

What are the key properties of 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline?

2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline has a molecular weight of 1163.40 g/mol, XLogP of 17.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium;1-phenylisoquinoline is sourced from PubChem (CID 140587021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).