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

C40H39N5O — CID 171765295

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

2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171765295) has the molecular formula C40H39N5O and a molecular weight of 609.81 g/mol. Its IUPAC name is 2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171765295
• Molecular Formula: C40H39N5O
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.34
• IUPAC Name: 2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])[n+](-c2cccc(C(C)(C)C)c2)[c-]n1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c3c2)ccn1
• InChI: InChI=1S/C40H39N5O/c1-39(2,3)26-28-16-18-42-38(22-28)45-35-13-8-7-12-33(35)34-15-14-31(24-36(34)45)46-32-17-19-41-37(25-32)44-21-20-43(27-44)30-11-9-10-29(23-30)40(4,5)6/h7-25H,26H2,1-6H3/i20D,21D,26D2
• InChIKey: WNNZWFCKFMVQDC-JCQJZNJXSA-N
• XLogP: 9.12
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	9.12
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-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171765295) is 2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is [2H]c1c([2H])[n+](-c2cccc(C(C)(C)C)c2)[c-]n1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c3c2)ccn1.

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

The InChIKey is WNNZWFCKFMVQDC-JCQJZNJXSA-N. The full InChI is InChI=1S/C40H39N5O/c1-39(2,3)26-28-16-18-42-38(22-28)45-35-13-8-7-12-33(35)34-15-14-31(24-36(34)45)46-32-17-19-41-37(25-32)44-21-20-43(27-44)30-11-9-10-29(23-30)40(4,5)6/h7-25H,26H2,1-6H3/i20D,21D,26D2.

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

2-[[2-[3-(3-tert-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 609.81 g/mol, XLogP of 9.12, 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-butylphenyl)-4,5-dideuterio-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171765295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).