5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)

C63H43Br3IrN3 — CID 153439067

About 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)

5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+) (PubChem CID 153439067) has the molecular formula C63H43Br3IrN3 and a molecular weight of 1273.99 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)
• PubChem CID: 153439067
• Molecular Formula: C63H43Br3IrN3
• Molecular Weight: 1273.99 g/mol
• Exact Mass: 1271.06
• IUPAC Name: 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)
• SMILES: Brc1cc[c-]c(-c2ccc(-c3ccccc3C3CC(c4ccccc4-c4ccc(-c5[c-]ccc(Br)c5)nc4)CC(c4ccccc4-c4cnc(-c5[c-]ccc(Br)c5)cc4-c4ccccc4)C3)cn2)c1.[Ir+3]
• InChI: InChI=1S/C63H43Br3N3.Ir/c64-50-18-10-15-42(34-50)61-29-27-45(38-67-61)53-21-4-6-23-55(53)47-31-48(56-24-7-5-22-54(56)46-28-30-62(68-39-46)43-16-11-19-51(65)35-43)33-49(32-47)57-25-8-9-26-58(57)60-40-69-63(44-17-12-20-52(66)36-44)37-59(60)41-13-2-1-3-14-41;/h1-14,18-30,34-40,47-49H,31-33H2;/q-3;+3
• InChIKey: NRTIZAZFGOWOSJ-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.99
LogP ≤ 5	18.06
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-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+) (CID 153439067) is 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+) is Brc1cc[c-]c(-c2ccc(-c3ccccc3C3CC(c4ccccc4-c4ccc(-c5[c-]ccc(Br)c5)nc4)CC(c4ccccc4-c4cnc(-c5[c-]ccc(Br)c5)cc4-c4ccccc4)C3)cn2)c1.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)?

The InChIKey is NRTIZAZFGOWOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43Br3N3.Ir/c64-50-18-10-15-42(34-50)61-29-27-45(38-67-61)53-21-4-6-23-55(53)47-31-48(56-24-7-5-22-54(56)46-28-30-62(68-39-46)43-16-11-19-51(65)35-43)33-49(32-47)57-25-8-9-26-58(57)60-40-69-63(44-17-12-20-52(66)36-44)37-59(60)41-13-2-1-3-14-41;/h1-14,18-30,34-40,47-49H,31-33H2;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)?

5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+) has a molecular weight of 1273.99 g/mol, XLogP of 18.06, 10 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-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+) is sourced from PubChem (CID 153439067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).