2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)

C₆₇H₄₈IrN₃ — CID 153319859

About 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)

2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) (PubChem CID 153319859) has the molecular formula C₆₇H₄₈IrN₃ and a molecular weight of 1090.38 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)
• PubChem CID: 153319859
• Molecular Formula: C₆₇H₄₈IrN₃
• Molecular Weight: 1090.38 g/mol
• Exact Mass: 1090.37
• IUPAC Name: 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)
• SMILES: [2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(C(C)(C)C)ccn3)cc2)c1.[Ir+3]
• InChI: InChI=1S/C67H48N3.Ir/c1-67(2,3)57-37-40-70-66(45-57)52-34-28-49(29-35-52)60-19-9-12-22-63(60)56-42-54(61-20-10-7-17-58(61)47-24-30-50(31-25-47)64-23-13-14-38-68-64)41-55(43-56)62-21-11-8-18-59(62)48-26-32-51(33-27-48)65-44-53(36-39-69-65)46-15-5-4-6-16-46;/h4-30,32,34,36-45H,1-3H3;/q-3;+3/i24D,25D,30D
• InChIKey: VJJYZLJTLKFPTM-BAXZNFIISA-N
• XLogP: 17.24
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.38
LogP ≤ 5	17.24
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-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) (CID 153319859) is 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+).

What is the SMILES notation for 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?

The canonical SMILES for 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) is [2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(C(C)(C)C)ccn3)cc2)c1.[Ir+3].

What is the InChIKey of 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?

The InChIKey is VJJYZLJTLKFPTM-BAXZNFIISA-N. The full InChI is InChI=1S/C67H48N3.Ir/c1-67(2,3)57-37-40-70-66(45-57)52-34-28-49(29-35-52)60-19-9-12-22-63(60)56-42-54(61-20-10-7-17-58(61)47-24-30-50(31-25-47)64-23-13-14-38-68-64)41-55(43-56)62-21-11-8-18-59(62)48-26-32-51(33-27-48)65-44-53(36-39-69-65)46-15-5-4-6-16-46;/h4-30,32,34,36-45H,1-3H3;/q-3;+3/i24D,25D,30D;.

What are the key properties of 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?

2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) has a molecular weight of 1090.38 g/mol, XLogP of 17.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) is sourced from PubChem (CID 153319859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153319859 — identifiers, structure, computed properties (public domain)

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