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

C58H58N4O — CID 161355433

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 161355433) has the molecular formula C58H58N4O and a molecular weight of 827.13 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 161355433
• Molecular Formula: C58H58N4O
• Molecular Weight: 827.13 g/mol
• Exact Mass: 826.46
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3cccc(Oc4cc(C(C)(C)c5ccccc5)c5c6ccccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C58H58N4O/c1-55(2,3)43-32-44(56(4,5)6)34-46(33-43)61-31-30-60(39-61)45-24-19-25-47(36-45)63-48-37-50(58(9,10)41-22-15-12-16-23-41)54-49-26-17-18-27-51(49)62(52(54)38-48)53-35-42(28-29-59-53)57(7,8)40-20-13-11-14-21-40/h11-38H,1-10H3
• InChIKey: XPBDYGJHULAFMA-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.13
LogP ≤ 5	14.09
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-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 161355433) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)(C)c1cc(-[n+]2[c-]n(-c3cccc(Oc4cc(C(C)(C)c5ccccc5)c5c6ccccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)cc2)cc(C(C)(C)C)c1.

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

The InChIKey is XPBDYGJHULAFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4O/c1-55(2,3)43-32-44(56(4,5)6)34-46(33-43)61-31-30-60(39-61)45-24-19-25-47(36-45)63-48-37-50(58(9,10)41-22-15-12-16-23-41)54-49-26-17-18-27-51(49)62(52(54)38-48)53-35-42(28-29-59-53)57(7,8)40-20-13-11-14-21-40/h11-38H,1-10H3.

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 827.13 g/mol, XLogP of 14.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-4-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 161355433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).