3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium

C27H15FIrN- — CID 59621804

About 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium

3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium (PubChem CID 59621804) has the molecular formula C27H15FIrN- and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
• PubChem CID: 59621804
• Molecular Formula: C27H15FIrN-
• Molecular Weight: 564.64 g/mol
• Exact Mass: 565.08
• IUPAC Name: 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
• SMILES: Fc1ccc(-c2cc[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1.[Ir]
• InChI: InChI=1S/C27H15FN.Ir/c28-20-13-11-17(12-14-20)18-5-3-6-19(15-18)26-16-24-22-8-2-1-7-21(22)23-9-4-10-25(29-26)27(23)24;/h1-5,7-16H;/q-1
• InChIKey: DCGCJGJQYPPATH-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	7.15
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 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

The IUPAC name of 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium (CID 59621804) is 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium.

What is the SMILES notation for 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

The canonical SMILES for 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium is Fc1ccc(-c2cc[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1.[Ir].

What is the InChIKey of 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

The InChIKey is DCGCJGJQYPPATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15FN.Ir/c28-20-13-11-17(12-14-20)18-5-3-6-19(15-18)26-16-24-22-8-2-1-7-21(22)23-9-4-10-25(29-26)27(23)24;/h1-5,7-16H;/q-1;.

What are the key properties of 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium has a molecular weight of 564.64 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium is sourced from PubChem (CID 59621804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).