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

C68H50IrN3 — CID 153319898

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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+) (PubChem CID 153319898) has the molecular formula C68H50IrN3 and a molecular weight of 1101.39 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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+)
• PubChem CID: 153319898
• Molecular Formula: C68H50IrN3
• Molecular Weight: 1101.39 g/mol
• Exact Mass: 1101.36
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+)
• SMILES: CCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccccc3)c2)c1.[Ir+3]
• InChI: InChI=1S/C68H50N3.Ir/c1-4-68(2,3)56-38-41-71-67(46-56)52-36-37-63(64(45-52)47-18-6-5-7-19-47)62-25-13-12-24-61(62)55-43-53(59-22-10-8-20-57(59)48-28-32-50(33-29-48)65-26-14-16-39-69-65)42-54(44-55)60-23-11-9-21-58(60)49-30-34-51(35-31-49)66-27-15-17-40-70-66;/h5-32,34,37-46H,4H2,1-3H3;/q-3;+3
• InChIKey: JYCHENJQALYCTI-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.39
LogP ≤ 5	17.63
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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+) (CID 153319898) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+) is CCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccccc3)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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+)?

The InChIKey is JYCHENJQALYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N3.Ir/c1-4-68(2,3)56-38-41-71-67(46-56)52-36-37-63(64(45-52)47-18-6-5-7-19-47)62-25-13-12-24-61(62)55-43-53(59-22-10-8-20-57(59)48-28-32-50(33-29-48)65-26-14-16-39-69-65)42-54(44-55)60-23-11-9-21-58(60)49-30-34-51(35-31-49)66-27-15-17-40-70-66;/h5-32,34,37-46H,4H2,1-3H3;/q-3;+3.

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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+)?

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+) has a molecular weight of 1101.39 g/mol, XLogP of 17.63, 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-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+) is sourced from PubChem (CID 153319898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).