2-[3-[4,5-ditert-butyl-3-(3-tert-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 159844491

About 2-[3-[4,5-ditert-butyl-3-(3-tert-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-[4,5-ditert-butyl-3-(3-tert-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 159844491) has the molecular formula C62H66N4O and a molecular weight of 883.24 g/mol. Its IUPAC name is 2-[3-[4,5-ditert-butyl-3-(3-tert-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-[4,5-ditert-butyl-3-(3-tert-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: 159844491
• Molecular Formula: C62H66N4O
• Molecular Weight: 883.24 g/mol
• Exact Mass: 882.52
• IUPAC Name: 2-[3-[4,5-ditert-butyl-3-(3-tert-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+](-c3cccc(C(C)(C)C)c3)c(C(C)(C)C)c2C(C)(C)C)c1
• InChI: InChI=1S/C62H66N4O/c1-41(2)50-26-17-18-27-51(50)42-34-47(65-40-64(46-25-21-24-44(36-46)59(3,4)5)57(60(6,7)8)58(65)61(9,10)11)38-49(35-42)67-48-30-31-53-52-28-19-20-29-54(52)66(55(53)39-48)56-37-45(32-33-63-56)62(12,13)43-22-15-14-16-23-43/h14-39,41H,1-13H3
• InChIKey: JNYKWZIZEQFZBH-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-[4,5-ditert-butyl-3-(3-tert-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-[4,5-ditert-butyl-3-(3-tert-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 159844491) is 2-[3-[4,5-ditert-butyl-3-(3-tert-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-[4,5-ditert-butyl-3-(3-tert-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-[4,5-ditert-butyl-3-(3-tert-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+](-c3cccc(C(C)(C)C)c3)c(C(C)(C)C)c2C(C)(C)C)c1.

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

What are the key properties of 2-[3-[4,5-ditert-butyl-3-(3-tert-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-[4,5-ditert-butyl-3-(3-tert-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-[4,5-ditert-butyl-3-(3-tert-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 159844491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).