2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C47H47N5O — CID 171765902

About 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171765902) has the molecular formula C47H47N5O and a molecular weight of 699.94 g/mol. Its IUPAC name is 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171765902
• Molecular Formula: C47H47N5O
• Molecular Weight: 699.94 g/mol
• Exact Mass: 699.39
• IUPAC Name: 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3cnc(C(C)(C)C)c(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1)C(C)C
• InChI: InChI=1S/C47H47N5O/c1-31(2)24-32-14-13-15-34(25-32)50-30-51(41-19-12-11-18-40(41)50)35-27-43(45(49-29-35)47(6,7)8)53-36-20-21-38-37-16-9-10-17-39(37)52(42(38)28-36)44-26-33(22-23-48-44)46(3,4)5/h9-23,25-29,31H,24H2,1-8H3/i24D2
• InChIKey: WLEFCWNTFJEEAH-XRAPWQDJSA-N
• XLogP: 11.18
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.94
LogP ≤ 5	11.18
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-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171765902) is 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3cnc(C(C)(C)C)c(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1)C(C)C.

What is the InChIKey of 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is WLEFCWNTFJEEAH-XRAPWQDJSA-N. The full InChI is InChI=1S/C47H47N5O/c1-31(2)24-32-14-13-15-34(25-32)50-30-51(41-19-12-11-18-40(41)50)35-27-43(45(49-29-35)47(6,7)8)53-36-20-21-38-37-16-9-10-17-39(37)52(42(38)28-36)44-26-33(22-23-48-44)46(3,4)5/h9-23,25-29,31H,24H2,1-8H3/i24D2.

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

2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 699.94 g/mol, XLogP of 11.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-tert-butyl-5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171765902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).