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

C70H46IrN3 — CID 153457894

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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+) (PubChem CID 153457894) has the molecular formula C70H46IrN3 and a molecular weight of 1124.39 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
• PubChem CID: 153457894
• Molecular Formula: C70H46IrN3
• Molecular Weight: 1124.39 g/mol
• Exact Mass: 1124.35
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)c1.[Ir+3]
• InChI: InChI=1S/C70H46N3.Ir/c1-48-39-42-73-70(43-48)56-37-38-66(67(47-56)53-27-25-50(26-28-53)49-15-3-2-4-16-49)65-22-10-9-21-64(65)59-45-57(62-19-7-5-17-60(62)51-29-33-54(34-30-51)68-23-11-13-40-71-68)44-58(46-59)63-20-8-6-18-61(63)52-31-35-55(36-32-52)69-24-12-14-41-72-69;/h2-33,35,38-47H,1H3;/q-3;+3/i1D3
• InChIKey: FCZXCBSDSNCIIS-NIIDSAIPSA-N
• XLogP: 17.92
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.39
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 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+) (CID 153457894) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+) is [2H]C([2H])([2H])c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)c1.[Ir+3].

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

The InChIKey is FCZXCBSDSNCIIS-NIIDSAIPSA-N. The full InChI is InChI=1S/C70H46N3.Ir/c1-48-39-42-73-70(43-48)56-37-38-66(67(47-56)53-27-25-50(26-28-53)49-15-3-2-4-16-49)65-22-10-9-21-64(65)59-45-57(62-19-7-5-17-60(62)51-29-33-54(34-30-51)68-23-11-13-40-71-68)44-58(46-59)63-20-8-6-18-61(63)52-31-35-55(36-32-52)69-24-12-14-41-72-69;/h2-33,35,38-47H,1H3;/q-3;+3/i1D3;.

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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+) has a molecular weight of 1124.39 g/mol, XLogP of 17.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+) is sourced from PubChem (CID 153457894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).