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

C64H46N4O2 — CID 176623576

About 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)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)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide (PubChem CID 176623576) has the molecular formula C64H46N4O2 and a molecular weight of 913.16 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)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)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide
• PubChem CID: 176623576
• Molecular Formula: C64H46N4O2
• Molecular Weight: 913.16 g/mol
• Exact Mass: 912.42
• IUPAC Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)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(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4oc5ccc(-c6ccccc6)cc5c4cc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H46N4O2/c1-64(2,3)46-33-34-65-62(36-46)68-56-28-14-13-25-52(56)53-31-30-49(38-57(53)68)69-48-24-15-23-47(37-48)66-41-67(63-50(43-19-9-5-10-20-43)26-16-27-51(63)44-21-11-6-12-22-44)58-39-55-54-35-45(42-17-7-4-8-18-42)29-32-60(54)70-61(55)40-59(58)66/h4-40H,1-3H3/i5D,6D,9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: LPWIEHDMSMGKBJ-JNBKKSFCSA-N
• XLogP: 16.19
• TPSA: 49.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.16
LogP ≤ 5	16.19
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)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)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide (CID 176623576) is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)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)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)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(Oc4ccc5c6ccccc6n(-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)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide?

The InChIKey is LPWIEHDMSMGKBJ-JNBKKSFCSA-N. The full InChI is InChI=1S/C64H46N4O2/c1-64(2,3)46-33-34-65-62(36-46)68-56-28-14-13-25-52(56)53-31-30-49(38-57(53)68)69-48-24-15-23-47(37-48)66-41-67(63-50(43-19-9-5-10-20-43)26-16-27-51(63)44-21-11-6-12-22-44)58-39-55-54-35-45(42-17-7-4-8-18-42)29-32-60(54)70-61(55)40-59(58)66/h4-40H,1-3H3/i5D,6D,9D,10D,11D,12D,19D,20D,21D,22D.

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)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)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide has a molecular weight of 913.16 g/mol, XLogP of 16.19, 8 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)carbazol-2-yl]oxyphenyl]-6-phenyl-2H-[1]benzofuro[2,3-f]benzimidazol-3-ium-2-ide is sourced from PubChem (CID 176623576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).