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

C43H45N5O — CID 171765363

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

2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 171765363) has the molecular formula C43H45N5O and a molecular weight of 649.88 g/mol. Its IUPAC name is 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171765363
• Molecular Formula: C43H45N5O
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.37
• IUPAC Name: 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole
• SMILES: [2H]C([2H])(c1ccnc(-n2c3ccccc3c3ccc(Oc4ccnc(-n5[c-][n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5)c4)cc32)c1)C(C)C
• InChI: InChI=1S/C43H45N5O/c1-29(2)21-30-15-17-45-41(22-30)48-38-12-10-9-11-36(38)37-14-13-34(26-39(37)48)49-35-16-18-44-40(27-35)47-20-19-46(28-47)33-24-31(42(3,4)5)23-32(25-33)43(6,7)8/h9-20,22-27,29H,21H2,1-8H3/i21D2
• InChIKey: UXZDYZJODJUEKU-GQZVJHRESA-N
• XLogP: 10.03
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	10.03
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-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole (CID 171765363) is 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole is [2H]C([2H])(c1ccnc(-n2c3ccccc3c3ccc(Oc4ccnc(-n5[c-][n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5)c4)cc32)c1)C(C)C.

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

The InChIKey is UXZDYZJODJUEKU-GQZVJHRESA-N. The full InChI is InChI=1S/C43H45N5O/c1-29(2)21-30-15-17-45-41(22-30)48-38-12-10-9-11-36(38)37-14-13-34(26-39(37)48)49-35-16-18-44-40(27-35)47-20-19-46(28-47)33-24-31(42(3,4)5)23-32(25-33)43(6,7)8/h9-20,22-27,29H,21H2,1-8H3/i21D2.

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

2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 649.88 g/mol, XLogP of 10.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171765363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).