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

C74H70N4O2 — CID 167379432

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

1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide (PubChem CID 167379432) has the molecular formula C74H70N4O2 and a molecular weight of 1085.63 g/mol. Its IUPAC name is 1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide.

Molecular Properties

• Compound Name: 1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide
• PubChem CID: 167379432
• Molecular Formula: C74H70N4O2
• Molecular Weight: 1085.63 g/mol
• Exact Mass: 1084.79
• IUPAC Name: 1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-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])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4c(cc31)oc1ccccc14)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C74H70N4O2/c1-70(2,3)48-32-37-75-68(40-48)78-62-24-14-12-20-54(62)55-29-28-51(42-63(55)78)79-50-19-16-18-49(41-50)76-45-77(65-44-67-57(43-64(65)76)56-21-13-15-25-66(56)80-67)69-52(46-26-30-58-60(38-46)73(8,9)35-33-71(58,4)5)22-17-23-53(69)47-27-31-59-61(39-47)74(10,11)36-34-72(59,6)7/h12-32,37-44H,33-36H2,1-11H3/i4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,26D,27D,30D,31D,33D2,34D2,35D2,36D2,38D,39D
• InChIKey: DXMLHIZRRHLJBY-VPQRTKAZSA-N
• XLogP: 19.22
• TPSA: 49.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.63
LogP ≤ 5	19.22
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-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide?

The IUPAC name of 1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide (CID 167379432) is 1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide.

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

The canonical SMILES for 1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-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])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4c(cc31)oc1ccccc14)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].

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

The InChIKey is DXMLHIZRRHLJBY-VPQRTKAZSA-N. The full InChI is InChI=1S/C74H70N4O2/c1-70(2,3)48-32-37-75-68(40-48)78-62-24-14-12-20-54(62)55-29-28-51(42-63(55)78)79-50-19-16-18-49(41-50)76-45-77(65-44-67-57(43-64(65)76)56-21-13-15-25-66(56)80-67)69-52(46-26-30-58-60(38-46)73(8,9)35-33-71(58,4)5)22-17-23-53(69)47-27-31-59-61(39-47)74(10,11)36-34-72(59,6)7/h12-32,37-44H,33-36H2,1-11H3/i4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,26D,27D,30D,31D,33D2,34D2,35D2,36D2,38D,39D.

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

1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide has a molecular weight of 1085.63 g/mol, XLogP of 19.22, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide is sourced from PubChem (CID 167379432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).