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

C57H47ClIrN3OS2 — CID 58556213

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

2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenyl-1,3-benzothiazole) (PubChem CID 58556213) has the molecular formula C57H47ClIrN3OS2 and a molecular weight of 1081.83 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-phenyl-1,3-benzothiazole).

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-phenyl-1,3-benzothiazole)
• PubChem CID: 58556213
• Molecular Formula: C57H47ClIrN3OS2
• Molecular Weight: 1081.83 g/mol
• Exact Mass: 1081.25
• IUPAC Name: 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenyl-1,3-benzothiazole)
• SMILES: CCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(CCl)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C31H31ClNO.2C13H8NS.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)13-14-11-8-4-5-9-12(11)15-13;/h4-6,8-18,20,23,26H,3,19,21-22H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: IIVDOMHJXVMHKC-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 47.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.83
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-phenyl-1,3-benzothiazole)?

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-phenyl-1,3-benzothiazole) (CID 58556213) is 2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenyl-1,3-benzothiazole).

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-phenyl-1,3-benzothiazole)?

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-phenyl-1,3-benzothiazole) is CCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(CCl)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.

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-phenyl-1,3-benzothiazole)?

The InChIKey is IIVDOMHJXVMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClNO.2C13H8NS.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)13-14-11-8-4-5-9-12(11)15-13;/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-phenyl-1,3-benzothiazole)?

2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenyl-1,3-benzothiazole) has a molecular weight of 1081.83 g/mol, XLogP of 16.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 58556213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).