iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline

C30H24IrN- — CID 164927697

About iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline

iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline (PubChem CID 164927697) has the molecular formula C30H24IrN- and a molecular weight of 590.75 g/mol. Its IUPAC name is iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline.

Molecular Properties

• Compound Name: iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline
• PubChem CID: 164927697
• Molecular Formula: C30H24IrN-
• Molecular Weight: 590.75 g/mol
• Exact Mass: 591.15
• IUPAC Name: iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline
• SMILES: CC(C)(c1ccccc1)c1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir]
• InChI: InChI=1S/C30H24N.Ir/c1-30(2,26-14-4-3-5-15-26)27-16-9-12-24(21-27)23-11-8-13-25(20-23)29-28-17-7-6-10-22(28)18-19-31-29;/h3-12,14-21H,1-2H3;/q-1
• InChIKey: IRDGETHBQFVMMZ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline?

The IUPAC name of iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline (CID 164927697) is iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline.

What is the SMILES notation for iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline?

The canonical SMILES for iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline is CC(C)(c1ccccc1)c1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir].

What is the InChIKey of iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline?

The InChIKey is IRDGETHBQFVMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N.Ir/c1-30(2,26-14-4-3-5-15-26)27-16-9-12-24(21-27)23-11-8-13-25(20-23)29-28-17-7-6-10-22(28)18-19-31-29;/h3-12,14-21H,1-2H3;/q-1;.

What are the key properties of iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline?

iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline has a molecular weight of 590.75 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 164927697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).