2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole

C62H66N4O — CID 158049407

About 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole

2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 158049407) has the molecular formula C62H66N4O and a molecular weight of 883.24 g/mol. Its IUPAC name is 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 158049407
• Molecular Formula: C62H66N4O
• Molecular Weight: 883.24 g/mol
• Exact Mass: 882.52
• IUPAC Name: 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccc(C(C)(C)c7ccccc7)cc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)cc2C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C62H66N4O/c1-58(2,3)46-33-47(59(4,5)6)35-49(34-46)65-41-64(40-56(65)60(7,8)9)48-25-20-26-50(38-48)67-51-28-30-53-52-29-27-44(61(10,11)42-21-16-14-17-22-42)36-54(52)66(55(53)39-51)57-37-45(31-32-63-57)62(12,13)43-23-18-15-19-24-43/h14-40H,1-13H3
• InChIKey: VUSYUZIBCUVFAX-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.24
LogP ≤ 5	15.38
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 158049407) is 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)(C)c1cc(-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccc(C(C)(C)c7ccccc7)cc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)cc2C(C)(C)C)cc(C(C)(C)C)c1.

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

The InChIKey is VUSYUZIBCUVFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66N4O/c1-58(2,3)46-33-47(59(4,5)6)35-49(34-46)65-41-64(40-56(65)60(7,8)9)48-25-20-26-50(38-48)67-51-28-30-53-52-29-27-44(61(10,11)42-21-16-14-17-22-42)36-54(52)66(55(53)39-51)57-37-45(31-32-63-57)62(12,13)43-23-18-15-19-24-43/h14-40H,1-13H3.

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

2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 883.24 g/mol, XLogP of 15.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 158049407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).