2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)

C53H47ClIrN3O — CID 58556216

About 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)

2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 58556216) has the molecular formula C53H47ClIrN3O and a molecular weight of 969.65 g/mol. Its IUPAC name is 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 58556216
• Molecular Formula: C53H47ClIrN3O
• Molecular Weight: 969.65 g/mol
• Exact Mass: 969.30
• IUPAC Name: 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
• SMILES: CC(Cc1ccc(CCl)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H31ClNO.2C11H8N.Ir/c1-23(19-25-9-11-26(21-32)12-10-25)18-24(2)28-15-13-27(14-16-28)22-34-30-7-5-6-29(20-30)31-8-3-4-17-33-31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-5,7-17,20,23-24H,18-19,21-22H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: NTKICOOPUPEJID-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.65
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?

The IUPAC name of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) (CID 58556216) is 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine).

What is the SMILES notation for 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?

The canonical SMILES for 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) is CC(Cc1ccc(CCl)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?

The InChIKey is NTKICOOPUPEJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClNO.2C11H8N.Ir/c1-23(19-25-9-11-26(21-32)12-10-25)18-24(2)28-15-13-27(14-16-28)22-34-30-7-5-6-29(20-30)31-8-3-4-17-33-31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-5,7-17,20,23-24H,18-19,21-22H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?

2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 969.65 g/mol, XLogP of 13.33, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 58556216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).