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

C69H74N4O — CID 154594847

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

2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 154594847) has the molecular formula C69H74N4O and a molecular weight of 978.40 g/mol. Its IUPAC name is 2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 154594847
• Molecular Formula: C69H74N4O
• Molecular Weight: 978.40 g/mol
• Exact Mass: 977.61
• IUPAC Name: 2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]C([2H])([2H])[n+]1[c-]n(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c2ccccc21
• InChI: InChI=1S/C69H74N4O/c1-65(2,3)47-30-31-70-63(40-47)73-59-25-18-17-22-57(59)58-29-28-53(42-62(58)73)74-54-37-46(36-52(41-54)72-43-71(16)60-26-19-20-27-61(60)72)64-55(44-32-48(66(4,5)6)38-49(33-44)67(7,8)9)23-21-24-56(64)45-34-50(68(10,11)12)39-51(35-45)69(13,14)15/h17-42H,1-16H3/i16D3
• InChIKey: CBZUQJYPRSDXRJ-ZNXTXUQVSA-N
• XLogP: 18.03
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.40
LogP ≤ 5	18.03
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-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 154594847) is 2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]C([2H])([2H])[n+]1[c-]n(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c2ccccc21.

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

The InChIKey is CBZUQJYPRSDXRJ-ZNXTXUQVSA-N. The full InChI is InChI=1S/C69H74N4O/c1-65(2,3)47-30-31-70-63(40-47)73-59-25-18-17-22-57(59)58-29-28-53(42-62(58)73)74-54-37-46(36-52(41-54)72-43-71(16)60-26-19-20-27-61(60)72)64-55(44-32-48(66(4,5)6)38-49(33-44)67(7,8)9)23-21-24-56(64)45-34-50(68(10,11)12)39-51(35-45)69(13,14)15/h17-42H,1-16H3/i16D3.

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

2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 978.40 g/mol, XLogP of 18.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 154594847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).