iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine

C49H36IrN3 — CID 165149589

About iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine

iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine (PubChem CID 165149589) has the molecular formula C49H36IrN3 and a molecular weight of 859.06 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
• PubChem CID: 165149589
• Molecular Formula: C49H36IrN3
• Molecular Weight: 859.06 g/mol
• Exact Mass: 859.25
• IUPAC Name: iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C49H36N3.Ir/c1-3-11-41(12-4-1)48-28-22-36(34-51-48)18-20-38-31-39(21-19-37-23-29-49(52-35-37)42-13-5-2-6-14-42)33-44(32-38)46-16-8-7-15-45(46)40-24-26-43(27-25-40)47-17-9-10-30-50-47;/h1-11,13,15-17,22-26,28-35H,18-21H2;/q-3;+3
• InChIKey: QCRJTTFWYUHZGK-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	11.18
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 iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine?

The IUPAC name of iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine (CID 165149589) is iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine.

What is the SMILES notation for iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine?

The canonical SMILES for iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)ccc1-c1ccccn1.

What is the InChIKey of iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine?

The InChIKey is QCRJTTFWYUHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N3.Ir/c1-3-11-41(12-4-1)48-28-22-36(34-51-48)18-20-38-31-39(21-19-37-23-29-49(52-35-37)42-13-5-2-6-14-42)33-44(32-38)46-16-8-7-15-45(46)40-24-26-43(27-25-40)47-17-9-10-30-50-47;/h1-11,13,15-17,22-26,28-35H,18-21H2;/q-3;+3.

What are the key properties of iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine?

iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine has a molecular weight of 859.06 g/mol, XLogP of 11.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 165149589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).