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

C45H41N5O — CID 171765839

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

2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171765839) has the molecular formula C45H41N5O and a molecular weight of 667.86 g/mol. Its IUPAC name is 2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171765839
• Molecular Formula: C45H41N5O
• Molecular Weight: 667.86 g/mol
• Exact Mass: 667.33
• IUPAC Name: 2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)cc2)c1
• InChI: InChI=1S/C45H41N5O/c1-44(2,3)33-18-20-47-43(27-33)50-40-15-11-10-14-38(40)39-17-16-36(28-41(39)50)51-37-19-21-46-42(29-37)49-23-22-48(30-49)35-25-32(31-12-8-7-9-13-31)24-34(26-35)45(4,5)6/h7-29H,1-6H3
• InChIKey: IDCZWSJKIPZLQF-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.86
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171765839) is 2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(-c2ccccc2)cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)cc2)c1.

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

The InChIKey is IDCZWSJKIPZLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N5O/c1-44(2,3)33-18-20-47-43(27-33)50-40-15-11-10-14-38(40)39-17-16-36(28-41(39)50)51-37-19-21-46-42(29-37)49-23-22-48(30-49)35-25-32(31-12-8-7-9-13-31)24-34(26-35)45(4,5)6/h7-29H,1-6H3.

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

2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 667.86 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171765839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).