2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C56H49N3O — CID 153479397

About 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153479397) has the molecular formula C56H49N3O and a molecular weight of 795.12 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153479397
• Molecular Formula: C56H49N3O
• Molecular Weight: 795.12 g/mol
• Exact Mass: 794.48
• IUPAC Name: 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)c4)cccc32)cc(-c2ccccc2)c1C([2H])([2H])[2H]
• InChI: InChI=1S/C56H49N3O/c1-35-27-37(3)54(60)50(28-35)55-58-53-48(19-14-20-52(53)59(55)47-29-36(2)38(4)49(34-47)41-17-12-9-13-18-41)44-30-43(39-15-10-8-11-16-39)31-45(32-44)51-33-42(25-26-57-51)40-21-23-46(24-22-40)56(5,6)7/h8-34,60H,1-7H3/i2D3,4D3,5D3,6D3,7D3
• InChIKey: JJXDSXAOCRDYIH-PKZYMOBOSA-N
• XLogP: 14.66
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.12
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153479397) is 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)c4)cccc32)cc(-c2ccccc2)c1C([2H])([2H])[2H].

What is the InChIKey of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The InChIKey is JJXDSXAOCRDYIH-PKZYMOBOSA-N. The full InChI is InChI=1S/C56H49N3O/c1-35-27-37(3)54(60)50(28-35)55-58-53-48(19-14-20-52(53)59(55)47-29-36(2)38(4)49(34-47)41-17-12-9-13-18-41)44-30-43(39-15-10-8-11-16-39)31-45(32-44)51-33-42(25-26-57-51)40-21-23-46(24-22-40)56(5,6)7/h8-34,60H,1-7H3/i2D3,4D3,5D3,6D3,7D3.

What are the key properties of 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 795.12 g/mol, XLogP of 14.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153479397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).