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

C62H42F8N4O — CID 165383792

About 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide (PubChem CID 165383792) has the molecular formula C62H42F8N4O and a molecular weight of 1021.09 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)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide
• PubChem CID: 165383792
• Molecular Formula: C62H42F8N4O
• Molecular Weight: 1021.09 g/mol
• Exact Mass: 1020.39
• IUPAC Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc4c(cc32)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c([2H])c1[2H]
• InChI: InChI=1S/C62H42F8N4O/c1-58(2,3)42-29-30-71-56(32-42)74-52-28-25-41(38-15-7-4-8-16-38)31-49(52)48-27-26-45(34-53(48)74)75-44-22-13-21-43(33-44)72-37-73(55-36-51-50(35-54(55)72)59(63,64)61(67,68)62(69,70)60(51,65)66)57-46(39-17-9-5-10-18-39)23-14-24-47(57)40-19-11-6-12-20-40/h4-36H,1-3H3/i5D,6D,9D,10D,11D,12D,17D,18D,19D,20D
• InChIKey: RDJKFWSQGCDJMV-ZZFGGGCPSA-N
• XLogP: 16.76
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.09
LogP ≤ 5	16.76
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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide (CID 165383792) is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-5,5,6,6,7,7,8,8-octafluoro-2H-benzo[f]benzimidazol-3-ium-2-ide?

The InChIKey is RDJKFWSQGCDJMV-ZZFGGGCPSA-N. The full InChI is InChI=1S/C62H42F8N4O/c1-58(2,3)42-29-30-71-56(32-42)74-52-28-25-41(38-15-7-4-8-16-38)31-49(52)48-27-26-45(34-53(48)74)75-44-22-13-21-43(33-44)72-37-73(55-36-51-50(35-54(55)72)59(63,64)61(67,68)62(69,70)60(51,65)66)57-46(39-17-9-5-10-18-39)23-14-24-47(57)40-19-11-6-12-20-40/h4-36H,1-3H3/i5D,6D,9D,10D,11D,12D,17D,18D,19D,20D.

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)-6-phenylcarbazol-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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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 1021.09 g/mol, XLogP of 16.76, 8 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-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-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 165383792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).