8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C41H44IrN2Si-2 — CID 167332148

About 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 167332148) has the molecular formula C41H44IrN2Si-2 and a molecular weight of 785.12 g/mol. Its IUPAC name is 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 167332148
• Molecular Formula: C41H44IrN2Si-2
• Molecular Weight: 785.12 g/mol
• Exact Mass: 785.29
• IUPAC Name: 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)(C)c1ccc2c(ccc3cnc(-c4[c-]cccc4)cc32)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C23H20N.C18H24NSi.Ir/c1-23(2,3)19-11-12-20-17(13-19)9-10-18-15-24-22(14-21(18)20)16-7-5-4-6-8-16;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-7,9-15H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: XXJOCCYZANLVQT-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.12
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 167332148) is 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)(C)c1ccc2c(ccc3cnc(-c4[c-]cccc4)cc32)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is XXJOCCYZANLVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N.C18H24NSi.Ir/c1-23(2,3)19-11-12-20-17(13-19)9-10-18-15-24-22(14-21(18)20)16-7-5-4-6-8-16;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-7,9-15H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 785.12 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 167332148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).