15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium

C25H14FIrN2- — CID 171436354

About 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium

15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium (PubChem CID 171436354) has the molecular formula C25H14FIrN2- and a molecular weight of 553.62 g/mol. Its IUPAC name is 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium.

Molecular Properties

• Compound Name: 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium
• PubChem CID: 171436354
• Molecular Formula: C25H14FIrN2-
• Molecular Weight: 553.62 g/mol
• Exact Mass: 554.08
• IUPAC Name: 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium
• SMILES: Fc1c[c-]c(-c2nc3cccc4c3n2-c2ccccc2-c2ccccc2-4)cc1.[Ir]
• InChI: InChI=1S/C25H14FN2.Ir/c26-17-14-12-16(13-15-17)25-27-22-10-5-9-21-19-7-2-1-6-18(19)20-8-3-4-11-23(20)28(25)24(21)22;/h1-12,14-15H;/q-1
• InChIKey: ZSOCTODZKHZEGN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium?

The IUPAC name of 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium (CID 171436354) is 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium.

What is the SMILES notation for 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium?

The canonical SMILES for 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium is Fc1c[c-]c(-c2nc3cccc4c3n2-c2ccccc2-c2ccccc2-4)cc1.[Ir].

What is the InChIKey of 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium?

The InChIKey is ZSOCTODZKHZEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14FN2.Ir/c26-17-14-12-16(13-15-17)25-27-22-10-5-9-21-19-7-2-1-6-18(19)20-8-3-4-11-23(20)28(25)24(21)22;/h1-12,14-15H;/q-1;.

What are the key properties of 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium?

15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium has a molecular weight of 553.62 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium is sourced from PubChem (CID 171436354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).