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

C59H55N3O — CID 153480390

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

2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153480390) has the molecular formula C59H55N3O and a molecular weight of 825.13 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153480390
• Molecular Formula: C59H55N3O
• Molecular Weight: 825.13 g/mol
• Exact Mass: 824.45
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C59H55N3O/c1-37(2)44-34-50(38(3)4)57(63)52(35-44)58-61-56-49(20-15-21-55(56)62(58)54-27-22-39(5)30-51(54)42-23-25-48(26-24-42)59(6,7)8)46-31-45(41-18-13-10-14-19-41)32-47(33-46)53-36-43(28-29-60-53)40-16-11-9-12-17-40/h9-38,63H,1-8H3/i5D3
• InChIKey: LIJACAANGIGEHL-VPYROQPTSA-N
• XLogP: 15.98
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.13
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153480390) is 2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is LIJACAANGIGEHL-VPYROQPTSA-N. The full InChI is InChI=1S/C59H55N3O/c1-37(2)44-34-50(38(3)4)57(63)52(35-44)58-61-56-49(20-15-21-55(56)62(58)54-27-22-39(5)30-51(54)42-23-25-48(26-24-42)59(6,7)8)46-31-45(41-18-13-10-14-19-41)32-47(33-46)53-36-43(28-29-60-53)40-16-11-9-12-17-40/h9-38,63H,1-8H3/i5D3.

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

2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 825.13 g/mol, XLogP of 15.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153480390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).