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

C58H53N3O — CID 153477203

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

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153477203) has the molecular formula C58H53N3O and a molecular weight of 812.11 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153477203
• Molecular Formula: C58H53N3O
• Molecular Weight: 812.11 g/mol
• Exact Mass: 811.44
• IUPAC Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)c4)cccc32)ccc1-c1ccccc1
• InChI: InChI=1S/C58H53N3O/c1-36(2)40-21-23-42(24-22-40)44-27-28-59-54(35-44)48-31-46(41-15-10-8-11-16-41)30-47(32-48)51-19-14-20-55-56(51)60-58(53-34-45(37(3)4)33-52(38(5)6)57(53)62)61(55)49-25-26-50(39(7)29-49)43-17-12-9-13-18-43/h8-38,62H,1-7H3/i7D3,36D
• InChIKey: MMHRMOBAKPAJQR-XYXDGOMRSA-N
• XLogP: 15.81
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.11
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153477203) is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)c4)cccc32)ccc1-c1ccccc1.

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

The InChIKey is MMHRMOBAKPAJQR-XYXDGOMRSA-N. The full InChI is InChI=1S/C58H53N3O/c1-36(2)40-21-23-42(24-22-40)44-27-28-59-54(35-44)48-31-46(41-15-10-8-11-16-41)30-47(32-48)51-19-14-20-55-56(51)60-58(53-34-45(37(3)4)33-52(38(5)6)57(53)62)61(55)49-25-26-50(39(7)29-49)43-17-12-9-13-18-43/h8-38,62H,1-7H3/i7D3,36D.

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

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 812.11 g/mol, XLogP of 15.81, 11 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-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153477203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).