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

C65H66N4O — CID 171427487

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

2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171427487) has the molecular formula C65H66N4O and a molecular weight of 927.32 g/mol. Its IUPAC name is 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171427487
• Molecular Formula: C65H66N4O
• Molecular Weight: 927.32 g/mol
• Exact Mass: 926.57
• IUPAC Name: 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(C(C)(C)C)cc7C(C)(C)C)c7ccccc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C65H66N4O/c1-42-32-60(66-40-54(42)43-22-15-14-16-23-43)69-56-27-18-17-26-51(56)52-31-30-50(39-59(52)69)70-49-25-21-24-48(38-49)67-41-68(58-29-20-19-28-57(58)67)61-53(36-47(64(8,9)10)37-55(61)65(11,12)13)44-33-45(62(2,3)4)35-46(34-44)63(5,6)7/h14-40H,1-13H3/i1D3,14D,15D,16D,22D,23D
• InChIKey: VOSINSJGRNHTOA-QCQQRGLOSA-N
• XLogP: 16.82
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.32
LogP ≤ 5	16.82
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-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171427487) is 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(C(C)(C)C)cc7C(C)(C)C)c7ccccc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

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

The InChIKey is VOSINSJGRNHTOA-QCQQRGLOSA-N. The full InChI is InChI=1S/C65H66N4O/c1-42-32-60(66-40-54(42)43-22-15-14-16-23-43)69-56-27-18-17-26-51(56)52-31-30-50(39-59(52)69)70-49-25-21-24-48(38-49)67-41-68(58-29-20-19-28-57(58)67)61-53(36-47(64(8,9)10)37-55(61)65(11,12)13)44-33-45(62(2,3)4)35-46(34-44)63(5,6)7/h14-40H,1-13H3/i1D3,14D,15D,16D,22D,23D.

What are the key properties of 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 927.32 g/mol, XLogP of 16.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171427487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).