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

C62H66N4O — CID 159219601

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

2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 159219601) has the molecular formula C62H66N4O and a molecular weight of 883.24 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 159219601
• Molecular Formula: C62H66N4O
• Molecular Weight: 883.24 g/mol
• Exact Mass: 882.52
• IUPAC Name: 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)c5ccccc5)ccn4)c3c2)cc(-n2[c-][n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2C(C)(C)C)c1
• InChI: InChI=1S/C62H66N4O/c1-41(2)51-23-17-18-24-52(51)42-31-48(65-40-64(39-57(65)61(9,10)11)47-34-45(59(3,4)5)33-46(35-47)60(6,7)8)37-50(32-42)67-49-27-28-54-53-25-19-20-26-55(53)66(56(54)38-49)58-36-44(29-30-63-58)62(12,13)43-21-15-14-16-22-43/h14-39,41H,1-13H3
• InChIKey: DUUBGUVFEVSPOS-UHFFFAOYSA-N
• XLogP: 15.85
• 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	15.85
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-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 159219601) is 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)c5ccccc5)ccn4)c3c2)cc(-n2[c-][n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2C(C)(C)C)c1.

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

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

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

2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 883.24 g/mol, XLogP of 15.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 159219601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).