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

C62H61N3O — CID 153479015

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

2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 153479015) has the molecular formula C62H61N3O and a molecular weight of 867.21 g/mol. Its IUPAC name is 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 153479015
• Molecular Formula: C62H61N3O
• Molecular Weight: 867.21 g/mol
• Exact Mass: 866.50
• IUPAC Name: 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C)cc6)ccn5)c4)cccc3n2-c2ccc(-c3ccccc3C(C)(C)C)c(C([2H])(C)C)c2)c(O)c(C([2H])(C)C)c1
• InChI: InChI=1S/C62H61N3O/c1-38(2)45-34-54(40(5)6)60(66)55(35-45)61-64-59-50(20-16-22-58(59)65(61)49-27-28-51(53(37-49)39(3)4)52-19-14-15-21-56(52)62(8,9)10)47-31-46(42-17-12-11-13-18-42)32-48(33-47)57-36-44(29-30-63-57)43-25-23-41(7)24-26-43/h11-40,66H,1-10H3/i38D,39D,40D
• InChIKey: XFHYZWWWOABQND-ARZBKVFZSA-N
• XLogP: 17.10
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.21
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 153479015) is 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C)cc6)ccn5)c4)cccc3n2-c2ccc(-c3ccccc3C(C)(C)C)c(C([2H])(C)C)c2)c(O)c(C([2H])(C)C)c1.

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

The InChIKey is XFHYZWWWOABQND-ARZBKVFZSA-N. The full InChI is InChI=1S/C62H61N3O/c1-38(2)45-34-54(40(5)6)60(66)55(35-45)61-64-59-50(20-16-22-58(59)65(61)49-27-28-51(53(37-49)39(3)4)52-19-14-15-21-56(52)62(8,9)10)47-31-46(42-17-12-11-13-18-42)32-48(33-47)57-36-44(29-30-63-57)43-25-23-41(7)24-26-43/h11-40,66H,1-10H3/i38D,39D,40D.

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

2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 867.21 g/mol, XLogP of 17.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 153479015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).