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

C70H82N4O — CID 159997532

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

4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 159997532) has the molecular formula C70H82N4O and a molecular weight of 995.45 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 159997532
• Molecular Formula: C70H82N4O
• Molecular Weight: 995.45 g/mol
• Exact Mass: 994.65
• IUPAC Name: 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1cc(Oc2cc(C(C)(C)C)c3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)c3ccccc3)c2C(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C70H82N4O/c1-64(2,3)48-34-35-71-60(41-48)74-58-33-27-26-32-56(58)61-57(68(13,14)15)43-55(44-59(61)74)75-54-40-51(67(10,11)12)39-53(42-54)73-45-72(52-37-49(65(4,5)6)36-50(38-52)66(7,8)9)62(69(16,17)46-28-22-20-23-29-46)63(73)70(18,19)47-30-24-21-25-31-47/h20-44H,1-19H3
• InChIKey: NICGQWIOZQGSJZ-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.45
LogP ≤ 5	17.98
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 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 159997532) is 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(Oc2cc(C(C)(C)C)c3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)c3ccccc3)c2C(C)(C)c2ccccc2)c1.

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

The InChIKey is NICGQWIOZQGSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82N4O/c1-64(2,3)48-34-35-71-60(41-48)74-58-33-27-26-32-56(58)61-57(68(13,14)15)43-55(44-59(61)74)75-54-40-51(67(10,11)12)39-53(42-54)73-45-72(52-37-49(65(4,5)6)36-50(38-52)66(7,8)9)62(69(16,17)46-28-22-20-23-29-46)63(73)70(18,19)47-30-24-21-25-31-47/h20-44H,1-19H3.

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

4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 995.45 g/mol, XLogP of 17.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 159997532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).