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

C61H59N3O — CID 153480336

About 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)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-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153480336) has the molecular formula C61H59N3O and a molecular weight of 851.17 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)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-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153480336
• Molecular Formula: C61H59N3O
• Molecular Weight: 851.17 g/mol
• Exact Mass: 850.47
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C(C)(C)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/C61H59N3O/c1-38(2)44-25-28-56(53(34-44)43-23-26-50(27-24-43)61(7,8)9)64-57-22-16-21-51(58(57)63-60(64)54-36-46(39(3)4)35-52(40(5)6)59(54)65)48-31-47(42-19-14-11-15-20-42)32-49(33-48)55-37-45(29-30-62-55)41-17-12-10-13-18-41/h10-40,65H,1-9H3/i38D
• InChIKey: UDORIUCELJOLTG-WKBHQJRHSA-N
• XLogP: 16.80
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.17
LogP ≤ 5	16.80
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-(2-deuteriopropan-2-yl)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-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153480336) is 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)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-(2-deuteriopropan-2-yl)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-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C(C)(C)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-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The InChIKey is UDORIUCELJOLTG-WKBHQJRHSA-N. The full InChI is InChI=1S/C61H59N3O/c1-38(2)44-25-28-56(53(34-44)43-23-26-50(27-24-43)61(7,8)9)64-57-22-16-21-51(58(57)63-60(64)54-36-46(39(3)4)35-52(40(5)6)59(54)65)48-31-47(42-19-14-11-15-20-42)32-49(33-48)55-37-45(29-30-62-55)41-17-12-10-13-18-41/h10-40,65H,1-9H3/i38D.

What are the key properties of 2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)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-(2-deuteriopropan-2-yl)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 851.17 g/mol, XLogP of 16.80, 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-(2-deuteriopropan-2-yl)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 153480336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).