4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol

C70H65N3O — CID 164713629

About 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol

4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol (PubChem CID 164713629) has the molecular formula C70H65N3O and a molecular weight of 966.32 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol
• PubChem CID: 164713629
• Molecular Formula: C70H65N3O
• Molecular Weight: 966.32 g/mol
• Exact Mass: 965.53
• IUPAC Name: 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol
• SMILES: [2H]C([2H])(c1ccc(-n2c(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C7CCCCC7)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1)C1CCCC1
• InChI: InChI=1S/C70H65N3O/c1-70(2,3)59-45-62(54-27-14-7-15-28-54)68(74)63(46-59)69-72-67-60(29-18-30-66(67)73(69)65-36-31-48(39-47-19-16-17-20-47)40-61(65)53-25-12-6-13-26-53)57-41-56(50-23-10-5-11-24-50)42-58(43-57)64-44-55(37-38-71-64)52-34-32-51(33-35-52)49-21-8-4-9-22-49/h5-7,10-15,18,23-38,40-47,49,74H,4,8-9,16-17,19-22,39H2,1-3H3/i39D2
• InChIKey: VAOCTHKNUFAWBR-CAOGJSQRSA-N
• XLogP: 18.87
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.32
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol (CID 164713629) is 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol?

The canonical SMILES for 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol is [2H]C([2H])(c1ccc(-n2c(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C7CCCCC7)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1)C1CCCC1.

What is the InChIKey of 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol?

The InChIKey is VAOCTHKNUFAWBR-CAOGJSQRSA-N. The full InChI is InChI=1S/C70H65N3O/c1-70(2,3)59-45-62(54-27-14-7-15-28-54)68(74)63(46-59)69-72-67-60(29-18-30-66(67)73(69)65-36-31-48(39-47-19-16-17-20-47)40-61(65)53-25-12-6-13-26-53)57-41-56(50-23-10-5-11-24-50)42-58(43-57)64-44-55(37-38-71-64)52-34-32-51(33-35-52)49-21-8-4-9-22-49/h5-7,10-15,18,23-38,40-47,49,74H,4,8-9,16-17,19-22,39H2,1-3H3/i39D2.

What are the key properties of 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol?

4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol has a molecular weight of 966.32 g/mol, XLogP of 18.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-[4-(4-cyclohexylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-[cyclopentyl(dideuterio)methyl]-2-phenylphenyl]benzimidazol-2-yl]-6-phenylphenol is sourced from PubChem (CID 164713629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).