2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol

C62H56F4IrN2O4-2 — CID 153309703

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol

2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol (PubChem CID 153309703) has the molecular formula C62H56F4IrN2O4-2 and a molecular weight of 1161.35 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol
• PubChem CID: 153309703
• Molecular Formula: C62H56F4IrN2O4-2
• Molecular Weight: 1161.35 g/mol
• Exact Mass: 1161.38
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol
• SMILES: C=COCCCCCOc1ccc(/C=C/c2ccc(-c3ccnc(-c4[c-]cc(F)cc4F)c3)cc2)cc1.CC(O)CC(C)O.Fc1c[c-]c(-c2cc(-c3ccc(/C=C/c4ccccc4)cc3)ccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C32H28F2NO2.C25H16F2N.C5H12O2.Ir/c1-2-36-20-4-3-5-21-37-29-15-10-25(11-16-29)7-6-24-8-12-26(13-9-24)27-18-19-35-32(22-27)30-17-14-28(33)23-31(30)34;26-22-12-13-23(24(27)17-22)25-16-21(14-15-28-25)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18;1-4(6)3-5(2)7;/h2,6-16,18-19,22-23H,1,3-5,20-21H2;1-12,14-17H;4-7H,3H2,1-2H3;/q2*-1;;/b2*7-6+
• InChIKey: LGISRWPOOCMTDY-GGYUAIFLSA-N
• XLogP: 15.17
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.35
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol (CID 153309703) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol is C=COCCCCCOc1ccc(/C=C/c2ccc(-c3ccnc(-c4[c-]cc(F)cc4F)c3)cc2)cc1.CC(O)CC(C)O.Fc1c[c-]c(-c2cc(-c3ccc(/C=C/c4ccccc4)cc3)ccn2)c(F)c1.[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol?

The InChIKey is LGISRWPOOCMTDY-GGYUAIFLSA-N. The full InChI is InChI=1S/C32H28F2NO2.C25H16F2N.C5H12O2.Ir/c1-2-36-20-4-3-5-21-37-29-15-10-25(11-16-29)7-6-24-8-12-26(13-9-24)27-18-19-35-32(22-27)30-17-14-28(33)23-31(30)34;26-22-12-13-23(24(27)17-22)25-16-21(14-15-28-25)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18;1-4(6)3-5(2)7;/h2,6-16,18-19,22-23H,1,3-5,20-21H2;1-12,14-17H;4-7H,3H2,1-2H3;/q2*-1;;/b2*7-6+;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol?

2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol has a molecular weight of 1161.35 g/mol, XLogP of 15.17, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol is sourced from PubChem (CID 153309703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).