9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole

C₅₉H₆₂N₄O — CID 158515995

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole (PubChem CID 158515995) has the molecular formula C₅₉H₆₂N₄O and a molecular weight of 843.17 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole
• PubChem CID: 158515995
• Molecular Formula: C₅₉H₆₂N₄O
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.49
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)C=C2C(C)(C)c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C59H62N4O/c1-56(2,3)43-29-30-60-55(35-43)63-52-28-25-41(40-19-14-12-15-20-40)31-51(52)50-27-26-49(37-53(50)63)64-48-24-18-23-46(36-48)61-38-54(59(10,11)42-21-16-13-17-22-42)62(39-61)47-33-44(57(4,5)6)32-45(34-47)58(7,8)9/h12-38H,39H2,1-11H3
• InChIKey: ZFVMCQMAPQTXKH-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole (CID 158515995) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole is CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)C=C2C(C)(C)c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole?

The InChIKey is ZFVMCQMAPQTXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N4O/c1-56(2,3)43-29-30-60-55(35-43)63-52-28-25-41(40-19-14-12-15-20-40)31-51(52)50-27-26-49(37-53(50)63)64-48-24-18-23-46(36-48)61-38-54(59(10,11)42-21-16-13-17-22-42)62(39-61)47-33-44(57(4,5)6)32-45(34-47)58(7,8)9/h12-38H,39H2,1-11H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole has a molecular weight of 843.17 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4-(2-phenylpropan-2-yl)-2H-imidazol-1-yl]phenoxy]-6-phenylcarbazole is sourced from PubChem (CID 158515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158515995 — identifiers, structure, computed properties (public domain)

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