2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C70H76N4O — CID 171428054

About 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171428054) has the molecular formula C70H76N4O and a molecular weight of 995.44 g/mol. Its IUPAC name is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171428054
• Molecular Formula: C70H76N4O
• Molecular Weight: 995.44 g/mol
• Exact Mass: 994.64
• IUPAC Name: 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)n(-c1cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c1)[c-][n+]2-c1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C70H76N4O/c1-44-22-20-23-45(2)64(44)46-28-31-60-62(36-46)72(43-73(60)65-57(38-51(69(12,13)14)39-58(65)70(15,16)17)47-34-49(67(6,7)8)37-50(35-47)68(9,10)11)52-24-21-25-53(41-52)75-54-29-30-56-55-26-18-19-27-59(55)74(61(56)42-54)63-40-48(32-33-71-63)66(3,4)5/h18-42H,1-17H3/i1D3,2D3
• InChIKey: AFHKZFRZGWQELI-WFGJKAKNSA-N
• XLogP: 18.43
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.44
LogP ≤ 5	18.43
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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171428054) is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)n(-c1cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c1)[c-][n+]2-c1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)cc1C(C)(C)C.

What is the InChIKey of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is AFHKZFRZGWQELI-WFGJKAKNSA-N. The full InChI is InChI=1S/C70H76N4O/c1-44-22-20-23-45(2)64(44)46-28-31-60-62(36-46)72(43-73(60)65-57(38-51(69(12,13)14)39-58(65)70(15,16)17)47-34-49(67(6,7)8)37-50(35-47)68(9,10)11)52-24-21-25-53(41-52)75-54-29-30-56-55-26-18-19-27-59(55)74(61(56)42-54)63-40-48(32-33-71-63)66(3,4)5/h18-42H,1-17H3/i1D3,2D3.

What are the key properties of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 995.44 g/mol, XLogP of 18.43, 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-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171428054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).