1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide

C72H60N4O2 — CID 176623570

About 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide

1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide (PubChem CID 176623570) has the molecular formula C72H60N4O2 and a molecular weight of 1037.44 g/mol. Its IUPAC name is 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide.

Molecular Properties

• Compound Name: 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide
• PubChem CID: 176623570
• Molecular Formula: C72H60N4O2
• Molecular Weight: 1037.44 g/mol
• Exact Mass: 1036.62
• IUPAC Name: 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-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(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4oc5cc(-c6ccccc6)ccc5c4cc32)c([2H])c1[2H]
• InChI: InChI=1S/C72H60N4O2/c1-70(2,3)50-34-37-73-68(40-50)76-62-27-15-14-24-56(62)57-32-30-53(42-63(57)76)77-52-23-16-22-51(41-52)74-45-75(64-43-59-58-31-28-48(46-18-10-8-11-19-46)39-66(58)78-67(59)44-65(64)74)69-54(47-20-12-9-13-21-47)25-17-26-55(69)49-29-33-60-61(38-49)72(6,7)36-35-71(60,4)5/h8-34,37-44H,35-36H2,1-7H3/i4D3,5D3,6D3,7D3,9D,12D,13D,20D,21D,29D,33D,35D2,36D2,38D
• InChIKey: ZJWIFYAIQQAVDO-OPVATCOMSA-N
• XLogP: 18.54
• TPSA: 49.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.44
LogP ≤ 5	18.54
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)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

The IUPAC name of 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide (CID 176623570) is 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-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)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

The canonical SMILES for 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-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(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4oc5cc(-c6ccccc6)ccc5c4cc32)c([2H])c1[2H].

What is the InChIKey of 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

The InChIKey is ZJWIFYAIQQAVDO-OPVATCOMSA-N. The full InChI is InChI=1S/C72H60N4O2/c1-70(2,3)50-34-37-73-68(40-50)76-62-27-15-14-24-56(62)57-32-30-53(42-63(57)76)77-52-23-16-22-51(41-52)74-45-75(64-43-59-58-31-28-48(46-18-10-8-11-19-46)39-66(58)78-67(59)44-65(64)74)69-54(47-20-12-9-13-21-47)25-17-26-55(69)49-29-33-60-61(38-49)72(6,7)36-35-71(60,4)5/h8-34,37-44H,35-36H2,1-7H3/i4D3,5D3,6D3,7D3,9D,12D,13D,20D,21D,29D,33D,35D2,36D2,38D.

What are the key properties of 1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide?

1-[3-[9-(4-tert-butyl-2-pyridinyl)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide has a molecular weight of 1037.44 g/mol, XLogP of 18.54, 12 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)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]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide is sourced from PubChem (CID 176623570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).