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

C53H47ClIrN3O — CID 58556222

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

2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 58556222) has the molecular formula C53H47ClIrN3O and a molecular weight of 969.65 g/mol. Its IUPAC name is 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 58556222
• Molecular Formula: C53H47ClIrN3O
• Molecular Weight: 969.65 g/mol
• Exact Mass: 969.30
• IUPAC Name: 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
• SMILES: CCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(CCl)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C31H31ClNO.2C11H8N.Ir/c1-3-26(28-16-10-24(21-32)11-17-28)19-23(2)27-14-12-25(13-15-27)22-34-30-8-6-7-29(20-30)31-9-4-5-18-33-31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-18,20,23,26H,3,19,21-22H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: RHWPCNIRLIKVBF-UHFFFAOYSA-N
• XLogP: 13.65
• 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	13.65
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-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?

The IUPAC name of 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) (CID 58556222) is 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine).

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

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

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

The InChIKey is RHWPCNIRLIKVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClNO.2C11H8N.Ir/c1-3-26(28-16-10-24(21-32)11-17-28)19-23(2)27-14-12-25(13-15-27)22-34-30-8-6-7-29(20-30)31-9-4-5-18-33-31;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-18,20,23,26H,3,19,21-22H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.

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

2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-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 13.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 58556222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).