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

C64H46F8N4O — CID 165383722

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

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide (PubChem CID 165383722) has the molecular formula C64H46F8N4O and a molecular weight of 1055.18 g/mol. Its IUPAC name is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide.

Molecular Properties

• Compound Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide
• PubChem CID: 165383722
• Molecular Formula: C64H46F8N4O
• Molecular Weight: 1055.18 g/mol
• Exact Mass: 1054.45
• IUPAC Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[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(Oc4cc5c(cc4-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])c4ccccc4n5-c4cc(C(C)(C)C)ccn4)c3)c3cc4c(cc32)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c([2H])c1[2H]
• InChI: InChI=1S/C64H46F8N4O/c1-38-17-14-18-39(2)58(38)49-33-48-47-25-12-13-28-52(47)76(57-31-42(29-30-73-57)60(3,4)5)53(48)36-56(49)77-44-24-15-23-43(32-44)74-37-75(55-35-51-50(34-54(55)74)61(65,66)63(69,70)64(71,72)62(51,67)68)59-45(40-19-8-6-9-20-40)26-16-27-46(59)41-21-10-7-11-22-41/h6-36H,1-5H3/i1D3,2D3,6D,7D,8D,9D,10D,11D,19D,20D,21D,22D
• InChIKey: VRFCUGOICRQMKE-SJEXZFIXSA-N
• XLogP: 17.37
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.18
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide?

The IUPAC name of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide (CID 165383722) is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[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-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide?

The canonical SMILES for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[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(Oc4cc5c(cc4-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])c4ccccc4n5-c4cc(C(C)(C)C)ccn4)c3)c3cc4c(cc32)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c([2H])c1[2H].

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

The InChIKey is VRFCUGOICRQMKE-SJEXZFIXSA-N. The full InChI is InChI=1S/C64H46F8N4O/c1-38-17-14-18-39(2)58(38)49-33-48-47-25-12-13-28-52(47)76(57-31-42(29-30-73-57)60(3,4)5)53(48)36-56(49)77-44-24-15-23-43(32-44)74-37-75(55-35-51-50(34-54(55)74)61(65,66)63(69,70)64(71,72)62(51,67)68)59-45(40-19-8-6-9-20-40)26-16-27-46(59)41-21-10-7-11-22-41/h6-36H,1-5H3/i1D3,2D3,6D,7D,8D,9D,10D,11D,19D,20D,21D,22D.

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

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide has a molecular weight of 1055.18 g/mol, XLogP of 17.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-[3-[2,6-bis(trideuteriomethyl)phenyl]-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide is sourced from PubChem (CID 165383722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).