5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)

C71H44IrN5O — CID 153458712

About 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153458712) has the molecular formula C71H44IrN5O and a molecular weight of 1175.38 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153458712
• Molecular Formula: C71H44IrN5O
• Molecular Weight: 1175.38 g/mol
• Exact Mass: 1175.32
• IUPAC Name: 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1ccc(-c2ccc3c(c2)oc2ccc(-c4ccccc4)cc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1
• InChI: InChI=1S/C71H44N5O.Ir/c1-4-17-48(18-5-1)50-33-36-70-68(41-50)67-34-31-51(42-71(67)77-70)49-19-16-20-52(37-49)69-35-32-53(43-72-69)61-25-10-11-26-62(61)54-38-55(63-27-12-14-29-65(63)57-44-73-75(46-57)59-21-6-2-7-22-59)40-56(39-54)64-28-13-15-30-66(64)58-45-74-76(47-58)60-23-8-3-9-24-60;/h1-19,21,23,25-47H;/q-3;+3
• InChIKey: RWZIOICDGQXQSS-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.38
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153458712) is 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+) is [Ir+3].[c-]1ccc(-c2ccc3c(c2)oc2ccc(-c4ccccc4)cc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1.

What is the InChIKey of 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The InChIKey is RWZIOICDGQXQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N5O.Ir/c1-4-17-48(18-5-1)50-33-36-70-68(41-50)67-34-31-51(42-71(67)77-70)49-19-16-20-52(37-49)69-35-32-53(43-72-69)61-25-10-11-26-62(61)54-38-55(63-27-12-14-29-65(63)57-44-73-75(46-57)59-21-6-2-7-22-59)40-56(39-54)64-28-13-15-30-66(64)58-45-74-76(47-58)60-23-8-3-9-24-60;/h1-19,21,23,25-47H;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)?

5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1175.38 g/mol, XLogP of 17.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(8-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 153458712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).