5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C35H34F2IrN4-2 — CID 140591531

About 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 140591531) has the molecular formula C35H34F2IrN4-2 and a molecular weight of 740.90 g/mol. Its IUPAC name is 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

• Compound Name: 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
• PubChem CID: 140591531
• Molecular Formula: C35H34F2IrN4-2
• Molecular Weight: 740.90 g/mol
• Exact Mass: 741.24
• IUPAC Name: 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
• SMILES: CCCCCCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.[Ir].[c-]1cccc2c1c1nccn1c1ccccc21
• InChI: InChI=1S/C20H25F2N2.C15H9N2.Ir/c1-2-3-4-5-6-7-8-9-10-16-14-23-20(24-15-16)18-12-11-17(21)13-19(18)22;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;/h11,13-15H,2-10H2,1H3;1-6,8-10H;/q2*-1
• InChIKey: ODRAKSHKGGYZNS-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

The IUPAC name of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (CID 140591531) is 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

What is the SMILES notation for 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

The canonical SMILES for 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is CCCCCCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.[Ir].[c-]1cccc2c1c1nccn1c1ccccc21.

What is the InChIKey of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

The InChIKey is ODRAKSHKGGYZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N2.C15H9N2.Ir/c1-2-3-4-5-6-7-8-9-10-16-14-23-20(24-15-16)18-12-11-17(21)13-19(18)22;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;/h11,13-15H,2-10H2,1H3;1-6,8-10H;/q2*-1;.

What are the key properties of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?

5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 740.90 g/mol, XLogP of 9.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 140591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).