iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine

C57H49FIrN3O — CID 170930616

About iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine

iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (PubChem CID 170930616) has the molecular formula C57H49FIrN3O and a molecular weight of 1015.33 g/mol. Its IUPAC name is iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• PubChem CID: 170930616
• Molecular Formula: C57H49FIrN3O
• Molecular Weight: 1015.33 g/mol
• Exact Mass: 1015.42
• IUPAC Name: iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• SMILES: [2H]C([2H])(c1ccc(-c2[c-]ccc3c2oc2c(F)cccc23)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C(C)C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C(C)C)c1.[Ir+3]
• InChI: InChI=1S/C57H49FN3O.Ir/c1-37(2)50-32-54(43-13-7-5-8-14-43)60-35-45(50)26-23-41-29-40(30-42(31-41)24-27-46-36-61-55(33-51(46)38(3)4)44-15-9-6-10-16-44)22-21-39-25-28-53(59-34-39)49-19-11-17-47-48-18-12-20-52(58)57(48)62-56(47)49;/h5-13,15,17-18,20,25,28-38H,21-24,26-27H2,1-4H3;/q-3;+3/i21D2,22D2,23D2,24D2,26D2,27D2
• InChIKey: CUMFAIDIPQKBPN-FWNIGUMXSA-N
• XLogP: 13.91
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.33
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The IUPAC name of iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (CID 170930616) is iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

What is the SMILES notation for iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The canonical SMILES for iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is [2H]C([2H])(c1ccc(-c2[c-]ccc3c2oc2c(F)cccc23)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C(C)C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C(C)C)c1.[Ir+3].

What is the InChIKey of iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The InChIKey is CUMFAIDIPQKBPN-FWNIGUMXSA-N. The full InChI is InChI=1S/C57H49FN3O.Ir/c1-37(2)50-32-54(43-13-7-5-8-14-43)60-35-45(50)26-23-41-29-40(30-42(31-41)24-27-46-36-61-55(33-51(46)38(3)4)44-15-9-6-10-16-44)22-21-39-25-28-53(59-34-39)49-19-11-17-47-48-18-12-20-52(58)57(48)62-56(47)49;/h5-13,15,17-18,20,25,28-38H,21-24,26-27H2,1-4H3;/q-3;+3/i21D2,22D2,23D2,24D2,26D2,27D2;.

What are the key properties of iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine has a molecular weight of 1015.33 g/mol, XLogP of 13.91, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenyl-4-propan-2-yl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(6-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 170930616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).