iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline

C36H22IrN2-2 — CID 59621766

About iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline

iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline (PubChem CID 59621766) has the molecular formula C36H22IrN2-2 and a molecular weight of 674.80 g/mol. Its IUPAC name is iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline.

Molecular Properties

• Compound Name: iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
• PubChem CID: 59621766
• Molecular Formula: C36H22IrN2-2
• Molecular Weight: 674.80 g/mol
• Exact Mass: 675.14
• IUPAC Name: iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
• SMILES: [Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C21H12N.C15H10N.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-7,9-13H;1-7,9-11H;/q2*-1
• InChIKey: QEHGOIUTYCVWKJ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline?

The IUPAC name of iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline (CID 59621766) is iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline.

What is the SMILES notation for iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline?

The canonical SMILES for iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline is [Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline?

The InChIKey is QEHGOIUTYCVWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C15H10N.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-7,9-13H;1-7,9-11H;/q2*-1;.

What are the key properties of iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline?

iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline has a molecular weight of 674.80 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline is sourced from PubChem (CID 59621766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).