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

C72H50IrN3 — CID 153458702

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

2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (PubChem CID 153458702) has the molecular formula C72H50IrN3 and a molecular weight of 1158.48 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
• PubChem CID: 153458702
• Molecular Formula: C72H50IrN3
• Molecular Weight: 1158.48 g/mol
• Exact Mass: 1158.42
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C([2H])([2H])[2H])ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C([2H])([2H])[2H])ccn5)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)nc1.[Ir+3]
• InChI: InChI=1S/C72H50N3.Ir/c1-48-37-39-73-71(41-48)56-30-26-53(27-31-56)62-15-7-9-17-64(62)59-43-60(65-18-10-8-16-63(65)54-28-32-57(33-29-54)72-42-49(2)38-40-74-72)45-61(44-59)66-19-11-12-20-67(66)68-35-34-58(70-36-21-50(3)47-75-70)46-69(68)55-24-22-52(23-25-55)51-13-5-4-6-14-51;/h4-30,32,35-47H,1-3H3;/q-3;+3/i1D3,2D3,3D3
• InChIKey: PCKQKOVTFJFDFF-KYRNGWDOSA-N
• XLogP: 18.53
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.48
LogP ≤ 5	18.53
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-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (CID 153458702) is 2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).

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

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C([2H])([2H])[2H])ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C([2H])([2H])[2H])ccn5)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)nc1.[Ir+3].

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

The InChIKey is PCKQKOVTFJFDFF-KYRNGWDOSA-N. The full InChI is InChI=1S/C72H50N3.Ir/c1-48-37-39-73-71(41-48)56-30-26-53(27-31-56)62-15-7-9-17-64(62)59-43-60(65-18-10-8-16-63(65)54-28-32-57(33-29-54)72-42-49(2)38-40-74-72)45-61(44-59)66-19-11-12-20-67(66)68-35-34-58(70-36-21-50(3)47-75-70)46-69(68)55-24-22-52(23-25-55)51-13-5-4-6-14-51;/h4-30,32,35-47H,1-3H3;/q-3;+3/i1D3,2D3,3D3;.

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

2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) has a molecular weight of 1158.48 g/mol, XLogP of 18.53, 14 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-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is sourced from PubChem (CID 153458702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).