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

C68H73N3O — CID 153479499

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (PubChem CID 153479499) has the molecular formula C68H73N3O and a molecular weight of 970.49 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• PubChem CID: 153479499
• Molecular Formula: C68H73N3O
• Molecular Weight: 970.49 g/mol
• Exact Mass: 969.71
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2O)nc2c(-c3cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C68H73N3O/c1-42(2)44-27-29-45(30-28-44)47-33-34-69-58(39-47)50-36-49(37-51(38-50)65(4,5)6)54-24-20-26-60-62(54)70-64(55-40-52(66(7,8)9)41-57(63(55)72)68(13,14)15)71(60)59-32-31-48(35-43(59)3)61-53(46-21-17-16-18-22-46)23-19-25-56(61)67(10,11)12/h16-42,72H,1-15H3/i3D3,7D3,8D3,9D3,13D3,14D3,15D3,42D
• InChIKey: OAPQNEKIKFLNDK-YHWAYERPSA-N
• XLogP: 18.75
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.49
LogP ≤ 5	18.75
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-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 153479499) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2c(-c3ccccc3)cccc2C(C)(C)C)ccc1-n1c(-c2cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2O)nc2c(-c3cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.

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

The InChIKey is OAPQNEKIKFLNDK-YHWAYERPSA-N. The full InChI is InChI=1S/C68H73N3O/c1-42(2)44-27-29-45(30-28-44)47-33-34-69-58(39-47)50-36-49(37-51(38-50)65(4,5)6)54-24-20-26-60-62(54)70-64(55-40-52(66(7,8)9)41-57(63(55)72)68(13,14)15)71(60)59-32-31-48(35-43(59)3)61-53(46-21-17-16-18-22-46)23-19-25-56(61)67(10,11)12/h16-42,72H,1-15H3/i3D3,7D3,8D3,9D3,13D3,14D3,15D3,42D.

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 970.49 g/mol, XLogP of 18.75, 9 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-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 153479499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).