1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide

C86H80N4O2 — CID 176623589

About 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide

1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide (PubChem CID 176623589) has the molecular formula C86H80N4O2 and a molecular weight of 1225.76 g/mol. Its IUPAC name is 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide.

Molecular Properties

• Compound Name: 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide
• PubChem CID: 176623589
• Molecular Formula: C86H80N4O2
• Molecular Weight: 1225.76 g/mol
• Exact Mass: 1224.78
• IUPAC Name: 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[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/C86H80N4O2/c1-82(2,3)60-38-41-87-80(48-60)90-74-36-31-57(59-42-61(83(4,5)6)47-62(43-59)84(7,8)9)44-69(74)68-34-33-65(50-75(68)90)91-64-27-20-26-63(49-64)88-53-89(76-51-71-70-45-56(54-22-16-14-17-23-54)32-37-78(70)92-79(71)52-77(76)88)81-66(55-24-18-15-19-25-55)28-21-29-67(81)58-30-35-72-73(46-58)86(12,13)40-39-85(72,10)11/h14-38,41-52H,39-40H2,1-13H3/i10D3,11D3,12D3,13D3,15D,18D,19D,24D,25D,30D,35D,39D2,40D2,46D
• InChIKey: GEJBNMISGSTYSY-APHGXKRSSA-N
• XLogP: 22.80
• TPSA: 49.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.76
LogP ≤ 5	22.80
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 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

The IUPAC name of 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide (CID 176623589) is 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide.

What is the SMILES notation for 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

The canonical SMILES for 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[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 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

The InChIKey is GEJBNMISGSTYSY-APHGXKRSSA-N. The full InChI is InChI=1S/C86H80N4O2/c1-82(2,3)60-38-41-87-80(48-60)90-74-36-31-57(59-42-61(83(4,5)6)47-62(43-59)84(7,8)9)44-69(74)68-34-33-65(50-75(68)90)91-64-27-20-26-63(49-64)88-53-89(76-51-71-70-45-56(54-22-16-14-17-23-54)32-37-78(70)92-79(71)52-77(76)88)81-66(55-24-18-15-19-25-55)28-21-29-67(81)58-30-35-72-73(46-58)86(12,13)40-39-85(72,10)11/h14-38,41-52H,39-40H2,1-13H3/i10D3,11D3,12D3,13D3,15D,18D,19D,24D,25D,30D,35D,39D2,40D2,46D.

What are the key properties of 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide has a molecular weight of 1225.76 g/mol, XLogP of 22.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide is sourced from PubChem (CID 176623589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).