2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

C₇₃H₇₅N₃O — CID 153478782

About 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 153478782) has the molecular formula C₇₃H₇₅N₃O and a molecular weight of 1015.45 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 153478782
• Molecular Formula: C₇₃H₇₅N₃O
• Molecular Weight: 1015.45 g/mol
• Exact Mass: 1014.62
• IUPAC Name: 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(C(C)(CC)CC)cccc2C(C)(CC)CC)ccc1-n1c(-c2cc(C([2H])(C)C)cc(C([2H])(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)c3)cccc21
• InChI: InChI=1S/C73H75N3O/c1-12-72(10,13-2)63-29-23-30-64(73(11,14-3)15-4)68(63)55-36-37-66(49(9)40-55)76-67-31-22-28-60(69(67)75-71(76)62-45-56(47(5)6)44-61(48(7)8)70(62)77)58-41-57(51-26-20-17-21-27-51)42-59(43-58)65-46-54(38-39-74-65)53-34-32-52(33-35-53)50-24-18-16-19-25-50/h16-48,77H,12-15H2,1-11H3/i9D3,47D,48D
• InChIKey: LFKIOXLZEUQNBE-PWHDNTKCSA-N
• XLogP: 20.51
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.45
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 153478782) is 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]C([2H])([2H])c1cc(-c2c(C(C)(CC)CC)cccc2C(C)(CC)CC)ccc1-n1c(-c2cc(C([2H])(C)C)cc(C([2H])(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)c3)cccc21.

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

The InChIKey is LFKIOXLZEUQNBE-PWHDNTKCSA-N. The full InChI is InChI=1S/C73H75N3O/c1-12-72(10,13-2)63-29-23-30-64(73(11,14-3)15-4)68(63)55-36-37-66(49(9)40-55)76-67-31-22-28-60(69(67)75-71(76)62-45-56(47(5)6)44-61(48(7)8)70(62)77)58-41-57(51-26-20-17-21-27-51)42-59(43-58)65-46-54(38-39-74-65)53-34-32-52(33-35-53)50-24-18-16-19-25-50/h16-48,77H,12-15H2,1-11H3/i9D3,47D,48D.

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

2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 1015.45 g/mol, XLogP of 20.51, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 153478782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153478782 — identifiers, structure, computed properties (public domain)

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