iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

C30H20IrN3- — CID 59621550

About iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (PubChem CID 59621550) has the molecular formula C30H20IrN3- and a molecular weight of 614.73 g/mol. Its IUPAC name is iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

• Compound Name: iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
• PubChem CID: 59621550
• Molecular Formula: C30H20IrN3-
• Molecular Weight: 614.73 g/mol
• Exact Mass: 615.13
• IUPAC Name: iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
• SMILES: Cc1cc2cccnc2c2ncccc12.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2
• InChI: InChI=1S/C17H10N.C13H10N2.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;/h1-5,7-11H;2-8H,1H3;/q-1
• InChIKey: WWZXQQUARCJEEK-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?

The IUPAC name of iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (CID 59621550) is iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.

What is the SMILES notation for iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?

The canonical SMILES for iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is Cc1cc2cccnc2c2ncccc12.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2.

What is the InChIKey of iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?

The InChIKey is WWZXQQUARCJEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N.C13H10N2.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;/h1-5,7-11H;2-8H,1H3;/q-1;;.

What are the key properties of iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?

iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene has a molecular weight of 614.73 g/mol, XLogP of 7.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 59621550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).