5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)

C67H50IrNO2 — CID 167363082

About 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)

5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+) (PubChem CID 167363082) has the molecular formula C67H50IrNO2 and a molecular weight of 1093.36 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)
• PubChem CID: 167363082
• Molecular Formula: C67H50IrNO2
• Molecular Weight: 1093.36 g/mol
• Exact Mass: 1093.35
• IUPAC Name: 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)
• SMILES: CC(C)c1c[c-]cc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)cc(-c3ccccc3-c3c[c-]cc(C(C)C)c3)c2)c1.[C-]#[O+].[C-]#[O+].[Ir+3]
• InChI: InChI=1S/C65H50N.2CO.Ir/c1-44(2)49-19-14-22-52(37-49)59-25-8-11-28-62(59)56-40-57(63-29-12-9-26-60(63)53-23-15-20-50(38-53)45(3)4)42-58(41-56)64-30-13-10-27-61(64)55-35-36-65(66-43-55)54-24-16-21-51(39-54)48-33-31-47(32-34-48)46-17-6-5-7-18-46;2*1-2;/h5-13,16-23,25-45H,1-4H3;;;/q-3;;;+3
• InChIKey: HCQDTNYZEORLDB-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 52.69 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.36
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+) (CID 167363082) is 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+) is CC(C)c1c[c-]cc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)cc(-c3ccccc3-c3c[c-]cc(C(C)C)c3)c2)c1.[C-]#[O+].[C-]#[O+].[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)?

The InChIKey is HCQDTNYZEORLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50N.2CO.Ir/c1-44(2)49-19-14-22-52(37-49)59-25-8-11-28-62(59)56-40-57(63-29-12-9-26-60(63)53-23-15-20-50(38-53)45(3)4)42-58(41-56)64-30-13-10-27-61(64)55-35-36-65(66-43-55)54-24-16-21-51(39-54)48-33-31-47(32-34-48)46-17-6-5-7-18-46;2*1-2;/h5-13,16-23,25-45H,1-4H3;;;/q-3;;;+3.

What are the key properties of 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)?

5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+) has a molecular weight of 1093.36 g/mol, XLogP of 17.65, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+) is sourced from PubChem (CID 167363082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).