2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium

C65H74IrNO2S- — CID 58915734

About 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium

2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 58915734) has the molecular formula C65H74IrNO2S- and a molecular weight of 1125.60 g/mol. Its IUPAC name is 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 58915734
• Molecular Formula: C65H74IrNO2S-
• Molecular Weight: 1125.60 g/mol
• Exact Mass: 1125.51
• IUPAC Name: 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: CCCCCCCCOc1cc2c(cc1-c1cc[c-]c(-c3ccccn3)c1)sc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc12.[Ir]
• InChI: InChI=1S/C65H74NO2S.Ir/c1-9-11-13-15-17-21-36-67-60-42-57-58-43-61(68-37-22-18-16-14-12-10-2)56(45-63(58)69-62(57)44-55(60)48-24-23-25-49(38-48)59-26-19-20-35-66-59)52-40-50(46-27-31-53(32-28-46)64(3,4)5)39-51(41-52)47-29-33-54(34-30-47)65(6,7)8;/h19-20,23-24,26-35,38-45H,9-18,21-22,36-37H2,1-8H3;/q-1
• InChIKey: NCGXLJJCNWXEEX-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.60
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium (CID 58915734) is 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium is CCCCCCCCOc1cc2c(cc1-c1cc[c-]c(-c3ccccn3)c1)sc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc12.[Ir].

What is the InChIKey of 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is NCGXLJJCNWXEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74NO2S.Ir/c1-9-11-13-15-17-21-36-67-60-42-57-58-43-61(68-37-22-18-16-14-12-10-2)56(45-63(58)69-62(57)44-55(60)48-24-23-25-49(38-48)59-26-19-20-35-66-59)52-40-50(46-27-31-53(32-28-46)64(3,4)5)39-51(41-52)47-29-33-54(34-30-47)65(6,7)8;/h19-20,23-24,26-35,38-45H,9-18,21-22,36-37H2,1-8H3;/q-1;.

What are the key properties of 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium?

2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1125.60 g/mol, XLogP of 19.66, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 58915734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).