2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

C69H67N3O — CID 163525581

About 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 163525581) has the molecular formula C69H67N3O and a molecular weight of 956.33 g/mol. Its IUPAC name is 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 163525581
• Molecular Formula: C69H67N3O
• Molecular Weight: 956.33 g/mol
• Exact Mass: 955.54
• IUPAC Name: 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2cc(C)c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccccc2)c(O)c(C([2H])(C)C)c1
• InChI: InChI=1S/C69H67N3O/c1-43(2)52-39-58(44(3)4)66(73)61(40-52)67-71-65-57(53-36-54(38-56(37-53)69(9,10)11)62-41-51(33-34-70-62)48-27-25-47(26-28-48)46-19-14-12-15-20-46)23-18-24-63(65)72(67)64-35-45(5)59(42-60(64)49-21-16-13-17-22-49)50-29-31-55(32-30-50)68(6,7)8/h12-44,73H,1-11H3/i43D,44D
• InChIKey: YQWLDQOPJDFHDU-FMZUIYFCSA-N
• XLogP: 18.95
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.33
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?

The IUPAC name of 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 163525581) is 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

What is the SMILES notation for 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?

The canonical SMILES for 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2cc(C)c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccccc2)c(O)c(C([2H])(C)C)c1.

What is the InChIKey of 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?

The InChIKey is YQWLDQOPJDFHDU-FMZUIYFCSA-N. The full InChI is InChI=1S/C69H67N3O/c1-43(2)52-39-58(44(3)4)66(73)61(40-52)67-71-65-57(53-36-54(38-56(37-53)69(9,10)11)62-41-51(33-34-70-62)48-27-25-47(26-28-48)46-19-14-12-15-20-46)23-18-24-63(65)72(67)64-35-45(5)59(42-60(64)49-21-16-13-17-22-49)50-29-31-55(32-30-50)68(6,7)8/h12-44,73H,1-11H3/i43D,44D.

What are the key properties of 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol?

2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 956.33 g/mol, XLogP of 18.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 163525581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).