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

C62H66N4O — CID 158905626

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

2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole (PubChem CID 158905626) 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-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole
• PubChem CID: 158905626
• Molecular Formula: C62H66N4O
• Molecular Weight: 883.24 g/mol
• Exact Mass: 882.52
• IUPAC Name: 2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole
• SMILES: CC(C)(C)c1cccc(-[n+]2[c-]n(-c3cc(Oc4cc(C(C)(C)c5ccccc5)c5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)cc2C(C)(C)C)c1
• InChI: InChI=1S/C62H66N4O/c1-58(2,3)44-27-22-28-47(33-44)65-41-64(40-55(65)60(7,8)9)48-34-46(61(10,11)42-23-16-14-17-24-42)35-49(37-48)67-50-38-52(62(12,13)43-25-18-15-19-26-43)57-51-29-20-21-30-53(51)66(54(57)39-50)56-36-45(31-32-63-56)59(4,5)6/h14-40H,1-13H3
• InChIKey: MMXQWCXRIXNJBJ-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-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole?

The IUPAC name of 2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole (CID 158905626) is 2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole.

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

The canonical SMILES for 2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole is CC(C)(C)c1cccc(-[n+]2[c-]n(-c3cc(Oc4cc(C(C)(C)c5ccccc5)c5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)cc2C(C)(C)C)c1.

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

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

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

2-[3-[4-tert-butyl-3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)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-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole is sourced from PubChem (CID 158905626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).