5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C70H46IrN3 — CID 153457886

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153457886) has the molecular formula C70H46IrN3 and a molecular weight of 1121.38 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153457886
• Molecular Formula: C70H46IrN3
• Molecular Weight: 1121.38 g/mol
• Exact Mass: 1121.33
• IUPAC Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: Cc1cc(-c2[c-]ccc(-c3cccc(-c4ccccc4)c3)c2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]cccc3)nc2)cc(-c2ccccc2-c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
• InChI: InChI=1S/C70H46N3.Ir/c1-48-39-70(55-28-18-27-54(41-55)53-26-17-25-52(40-53)49-19-5-2-6-20-49)73-47-67(48)66-34-16-15-33-65(66)60-43-58(63-31-13-11-29-61(63)56-35-37-68(71-45-56)50-21-7-3-8-22-50)42-59(44-60)64-32-14-12-30-62(64)57-36-38-69(72-46-57)51-23-9-4-10-24-51;/h2-21,23,25-27,29-47H,1H3;/q-3;+3
• InChIKey: KFKDVHSILFLVGD-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.38
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153457886) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is Cc1cc(-c2[c-]ccc(-c3cccc(-c4ccccc4)c3)c2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]cccc3)nc2)cc(-c2ccccc2-c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3].

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

The InChIKey is KFKDVHSILFLVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N3.Ir/c1-48-39-70(55-28-18-27-54(41-55)53-26-17-25-52(40-53)49-19-5-2-6-20-49)73-47-67(48)66-34-16-15-33-65(66)60-43-58(63-31-13-11-29-61(63)56-35-37-68(71-45-56)50-21-7-3-8-22-50)42-59(44-60)64-32-14-12-30-62(64)57-36-38-69(72-46-57)51-23-9-4-10-24-51;/h2-21,23,25-27,29-47H,1H3;/q-3;+3.

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

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1121.38 g/mol, XLogP of 17.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 153457886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).