3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C41H31FIrN2OSi-2 — CID 166577185

About 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166577185) has the molecular formula C41H31FIrN2OSi-2 and a molecular weight of 807.01 g/mol. Its IUPAC name is 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166577185
• Molecular Formula: C41H31FIrN2OSi-2
• Molecular Weight: 807.01 g/mol
• Exact Mass: 807.18
• IUPAC Name: 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1cc(-c2ccccc2)c2c(c1)oc1[c-]c(-c3cc4ccccc4cn3)ccc12.[Ir]
• InChI: InChI=1S/C27H15FNO.C14H16NSi.Ir/c28-21-14-23(17-6-2-1-3-7-17)27-22-11-10-19(13-25(22)30-26(27)15-21)24-12-18-8-4-5-9-20(18)16-29-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-12,14-16H;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: QJFYHPASFMFLPT-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	10.50
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166577185) is 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1cc(-c2ccccc2)c2c(c1)oc1[c-]c(-c3cc4ccccc4cn3)ccc12.[Ir].

What is the InChIKey of 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is QJFYHPASFMFLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15FNO.C14H16NSi.Ir/c28-21-14-23(17-6-2-1-3-7-17)27-22-11-10-19(13-25(22)30-26(27)15-21)24-12-18-8-4-5-9-20(18)16-29-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-12,14-16H;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 807.01 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-fluoro-9-phenyl-4H-dibenzofuran-4-id-3-yl)isoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166577185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).