2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C57H58N4O — CID 171428190

About 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171428190) has the molecular formula C57H58N4O and a molecular weight of 824.17 g/mol. Its IUPAC name is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171428190
• Molecular Formula: C57H58N4O
• Molecular Weight: 824.17 g/mol
• Exact Mass: 823.52
• IUPAC Name: 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]C([2H])([2H])c1cc(C(C)(C)C)c(-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])ccc32)c(C(C)(C)C)c1
• InChI: InChI=1S/C57H58N4O/c1-36-29-46(56(7,8)9)54(47(30-36)57(10,11)12)60-35-59(51-31-39(23-26-49(51)60)53-37(2)17-15-18-38(53)3)41-19-16-20-42(33-41)62-43-24-25-45-44-21-13-14-22-48(44)61(50(45)34-43)52-32-40(27-28-58-52)55(4,5)6/h13-34H,1-12H3/i1D3,2D3,3D3
• InChIKey: PXCFLTXEECSJSP-GQALSZNTSA-N
• XLogP: 14.48
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.17
LogP ≤ 5	14.48
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-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171428190) is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]C([2H])([2H])c1cc(C(C)(C)C)c(-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])ccc32)c(C(C)(C)C)c1.

What is the InChIKey of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is PXCFLTXEECSJSP-GQALSZNTSA-N. The full InChI is InChI=1S/C57H58N4O/c1-36-29-46(56(7,8)9)54(47(30-36)57(10,11)12)60-35-59(51-31-39(23-26-49(51)60)53-37(2)17-15-18-38(53)3)41-19-16-20-42(33-41)62-43-24-25-45-44-21-13-14-22-48(44)61(50(45)34-43)52-32-40(27-28-58-52)55(4,5)6/h13-34H,1-12H3/i1D3,2D3,3D3.

What are the key properties of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 824.17 g/mol, XLogP of 14.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,6-ditert-butyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171428190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).