3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide

C78H66N4O2 — CID 176623612

About 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide (PubChem CID 176623612) has the molecular formula C78H66N4O2 and a molecular weight of 1101.47 g/mol. Its IUPAC name is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide.

Molecular Properties

• Compound Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide
• PubChem CID: 176623612
• Molecular Formula: C78H66N4O2
• Molecular Weight: 1101.47 g/mol
• Exact Mass: 1100.58
• IUPAC Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4oc5ccc(-c6ccccc6)cc5c4cc32)c([2H])c1[2H]
• InChI: InChI=1S/C78H66N4O2/c1-76(2,3)56-37-38-79-74(44-56)82-68-35-31-54(55-39-57(77(4,5)6)43-58(40-55)78(7,8)9)41-65(68)64-34-33-61(46-69(64)82)83-60-28-19-27-59(45-60)80-49-81(75-62(51-23-15-11-16-24-51)29-20-30-63(75)52-25-17-12-18-26-52)70-47-67-66-42-53(50-21-13-10-14-22-50)32-36-72(66)84-73(67)48-71(70)80/h10-48H,1-9H3/i11D,12D,15D,16D,17D,18D,23D,24D,25D,26D
• InChIKey: HOPSGGUGPXUBKJ-YFHUFYCXSA-N
• XLogP: 20.45
• TPSA: 49.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.47
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide?

The IUPAC name of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide (CID 176623612) is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide.

What is the SMILES notation for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide?

The canonical SMILES for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4oc5ccc(-c6ccccc6)cc5c4cc32)c([2H])c1[2H].

What is the InChIKey of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide?

The InChIKey is HOPSGGUGPXUBKJ-YFHUFYCXSA-N. The full InChI is InChI=1S/C78H66N4O2/c1-76(2,3)56-37-38-79-74(44-56)82-68-35-31-54(55-39-57(77(4,5)6)43-58(40-55)78(7,8)9)41-65(68)64-34-33-61(46-69(64)82)83-60-28-19-27-59(45-60)80-49-81(75-62(51-23-15-11-16-24-51)29-20-30-63(75)52-25-17-12-18-26-52)70-47-67-66-42-53(50-21-13-10-14-22-50)32-36-72(66)84-73(67)48-71(70)80/h10-48H,1-9H3/i11D,12D,15D,16D,17D,18D,23D,24D,25D,26D.

What are the key properties of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide?

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide has a molecular weight of 1101.47 g/mol, XLogP of 20.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide is sourced from PubChem (CID 176623612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).