bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol

C73H76IrN2O6-2 — CID 153309683

About bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol

bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol (PubChem CID 153309683) has the molecular formula C73H76IrN2O6-2 and a molecular weight of 1269.64 g/mol. Its IUPAC name is bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol.

Molecular Properties

• Compound Name: bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
• PubChem CID: 153309683
• Molecular Formula: C73H76IrN2O6-2
• Molecular Weight: 1269.64 g/mol
• Exact Mass: 1269.53
• IUPAC Name: bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
• SMILES: C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(O)CC(C)O.[Ir]
• InChI: InChI=1S/2C34H32NO2.C5H12O2.Ir/c2*1-2-36-25-7-4-8-26-37-33-21-19-30(20-22-33)16-15-28-11-13-29(14-12-28)17-18-31-23-24-35-34(27-31)32-9-5-3-6-10-32;1-4(6)3-5(2)7;/h2*2-3,5-6,9,11-24,27H,1,4,7-8,25-26H2;4-7H,3H2,1-2H3;/q2*-1;;/b2*16-15+,18-17+
• InChIKey: VKGRPTSIVKHESR-MKDNASRJSA-N
• XLogP: 17.33
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.64
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?

The IUPAC name of bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol (CID 153309683) is bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol.

What is the SMILES notation for bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?

The canonical SMILES for bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol is C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(O)CC(C)O.[Ir].

What is the InChIKey of bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?

The InChIKey is VKGRPTSIVKHESR-MKDNASRJSA-N. The full InChI is InChI=1S/2C34H32NO2.C5H12O2.Ir/c2*1-2-36-25-7-4-8-26-37-33-21-19-30(20-22-33)16-15-28-11-13-29(14-12-28)17-18-31-23-24-35-34(27-31)32-9-5-3-6-10-32;1-4(6)3-5(2)7;/h2*2-3,5-6,9,11-24,27H,1,4,7-8,25-26H2;4-7H,3H2,1-2H3;/q2*-1;;/b2*16-15+,18-17+;;.

What are the key properties of bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol?

bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol has a molecular weight of 1269.64 g/mol, XLogP of 17.33, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol is sourced from PubChem (CID 153309683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).