9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole

C47H46FN5O — CID 171765855

About 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole (PubChem CID 171765855) has the molecular formula C47H46FN5O and a molecular weight of 715.92 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole
• PubChem CID: 171765855
• Molecular Formula: C47H46FN5O
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3cncc(Oc4ccc5c6ccc(F)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C47H46FN5O/c1-45(2,3)30-18-19-50-44(23-30)53-42-24-33(48)14-16-38(42)39-17-15-36(26-43(39)53)54-37-25-35(27-49-28-37)52-29-51(40-12-10-11-13-41(40)52)34-21-31(46(4,5)6)20-32(22-34)47(7,8)9/h10-28H,1-9H3
• InChIKey: WCJINPQVQAGQGY-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	11.42
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 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole (CID 171765855) is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole is CC(C)(C)c1cc(-[n+]2[c-]n(-c3cncc(Oc4ccc5c6ccc(F)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole?

The InChIKey is WCJINPQVQAGQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46FN5O/c1-45(2,3)30-18-19-50-44(23-30)53-42-24-33(48)14-16-38(42)39-17-15-36(26-43(39)53)54-37-25-35(27-49-28-37)52-29-51(40-12-10-11-13-41(40)52)34-21-31(46(4,5)6)20-32(22-34)47(7,8)9/h10-28H,1-9H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole has a molecular weight of 715.92 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole is sourced from PubChem (CID 171765855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).