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

C52H34IrN4-2 — CID 140587029

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

1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline (PubChem CID 140587029) has the molecular formula C52H34IrN4-2 and a molecular weight of 907.09 g/mol. Its IUPAC name is 1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline.

Molecular Properties

• Compound Name: 1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
• PubChem CID: 140587029
• Molecular Formula: C52H34IrN4-2
• Molecular Weight: 907.09 g/mol
• Exact Mass: 907.24
• IUPAC Name: 1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
• SMILES: [Ir].[c-]1ccc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c2)cc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C37H24N3.C15H10N.Ir/c1-2-14-36-26(7-1)15-18-40-37(36)30-11-4-9-28(20-30)27-8-3-10-29(19-27)33-21-34(31-12-5-16-38-24-31)23-35(22-33)32-13-6-17-39-25-32;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-10,12-25H;1-7,9-11H;/q2*-1
• InChIKey: HFSITYBGVQNTLF-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline (CID 140587029) is 1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline.

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

The canonical SMILES for 1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline is [Ir].[c-]1ccc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)c2)cc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

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

The InChIKey is HFSITYBGVQNTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N3.C15H10N.Ir/c1-2-14-36-26(7-1)15-18-40-37(36)30-11-4-9-28(20-30)27-8-3-10-29(19-27)33-21-34(31-12-5-16-38-24-31)23-35(22-33)32-13-6-17-39-25-32;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-10,12-25H;1-7,9-11H;/q2*-1;.

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

1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline has a molecular weight of 907.09 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline is sourced from PubChem (CID 140587029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).