bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol

C135H228IrN2O10-2 — CID 140608803

About bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol

bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol (PubChem CID 140608803) has the molecular formula C135H228IrN2O10-2 and a molecular weight of 2231.53 g/mol. Its IUPAC name is bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol.

Molecular Properties

• Compound Name: bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
• PubChem CID: 140608803
• Molecular Formula: C135H228IrN2O10-2
• Molecular Weight: 2231.53 g/mol
• Exact Mass: 2230.70
• IUPAC Name: bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
• SMILES: CC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir]
• InChI: InChI=1S/2C65H108NO4.C5H12O2.Ir/c2*1-5-9-13-17-21-25-29-33-37-41-51-67-62-49-46-58(55-64(62)69-53-43-39-35-31-27-23-19-15-11-7-3)60-45-48-61(66-57-60)59-47-50-63(68-52-42-38-34-30-26-22-18-14-10-6-2)65(56-59)70-54-44-40-36-32-28-24-20-16-12-8-4;1-4(6)3-5(2)7;/h2*45-46,48-50,55-57H,5-44,51-54H2,1-4H3;4-7H,3H2,1-2H3;/q2*-1
• InChIKey: RKJDSRSQIODHEQ-UHFFFAOYSA-N
• XLogP: 42.96
• TPSA: 140.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 102
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.53
LogP ≤ 5	42.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?

The IUPAC name of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol (CID 140608803) is bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol.

What is the SMILES notation for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?

The canonical SMILES for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol is CC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir].

What is the InChIKey of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?

The InChIKey is RKJDSRSQIODHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C65H108NO4.C5H12O2.Ir/c2*1-5-9-13-17-21-25-29-33-37-41-51-67-62-49-46-58(55-64(62)69-53-43-39-35-31-27-23-19-15-11-7-3)60-45-48-61(66-57-60)59-47-50-63(68-52-42-38-34-30-26-22-18-14-10-6-2)65(56-59)70-54-44-40-36-32-28-24-20-16-12-8-4;1-4(6)3-5(2)7;/h2*45-46,48-50,55-57H,5-44,51-54H2,1-4H3;4-7H,3H2,1-2H3;/q2*-1;;.

What are the key properties of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?

bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol has a molecular weight of 2231.53 g/mol, XLogP of 42.96, 102 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol is sourced from PubChem (CID 140608803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).