9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole

C47H46FN5O — CID 171765707

About 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole (PubChem CID 171765707) 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-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole
• PubChem CID: 171765707
• Molecular Formula: C47H46FN5O
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6cc(F)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C47H46FN5O/c1-45(2,3)30-18-20-50-44(25-30)53-39-17-14-33(48)26-38(39)37-16-15-35(27-42(37)53)54-36-19-21-49-43(28-36)52-29-51(40-12-10-11-13-41(40)52)34-23-31(46(4,5)6)22-32(24-34)47(7,8)9/h10-28H,1-9H3
• InChIKey: VFKLKVUHXWBJDY-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-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole (CID 171765707) is 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole is CC(C)(C)c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6cc(F)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole?

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

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-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-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole is sourced from PubChem (CID 171765707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).