2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol

C58H57N3O — CID 164713114

About 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 164713114) has the molecular formula C58H57N3O and a molecular weight of 814.13 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 164713114
• Molecular Formula: C58H57N3O
• Molecular Weight: 814.13 g/mol
• Exact Mass: 813.46
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(CC5CCCC5)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1)C1CCCC1
• InChI: InChI=1S/C58H57N3O/c1-58(2,3)48-36-46(35-47(37-48)52-38-45(30-31-59-52)43-27-24-41(25-28-43)32-39-14-7-8-15-39)49-21-13-22-54-56(49)60-57(50-20-11-12-23-55(50)62)61(54)53-29-26-42(33-40-16-9-10-17-40)34-51(53)44-18-5-4-6-19-44/h4-6,11-13,18-31,34-40,62H,7-10,14-17,32-33H2,1-3H3/i32D2
• InChIKey: JRESDSGRDRJHRV-XTJIRHDTSA-N
• XLogP: 15.22
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.13
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 164713114) is 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol is [2H]C([2H])(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(CC5CCCC5)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1)C1CCCC1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The InChIKey is JRESDSGRDRJHRV-XTJIRHDTSA-N. The full InChI is InChI=1S/C58H57N3O/c1-58(2,3)48-36-46(35-47(37-48)52-38-45(30-31-59-52)43-27-24-41(25-28-43)32-39-14-7-8-15-39)49-21-13-22-54-56(49)60-57(50-20-11-12-23-55(50)62)61(54)53-29-26-42(33-40-16-9-10-17-40)34-51(53)44-18-5-4-6-19-44/h4-6,11-13,18-31,34-40,62H,7-10,14-17,32-33H2,1-3H3/i32D2.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 814.13 g/mol, XLogP of 15.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-2-pyridinyl]phenyl]-1-[4-(cyclopentylmethyl)-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164713114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).