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

C69H83N3O — CID 163421560

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

2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 163421560) has the molecular formula C69H83N3O and a molecular weight of 979.50 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 163421560
• Molecular Formula: C69H83N3O
• Molecular Weight: 979.50 g/mol
• Exact Mass: 978.71
• IUPAC Name: 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(C(C)(CC)CC)cccc2C(C)(CC)CC)ccc1-n1c(-c2cc(C(C)C)cc(C(C)C)c2O)nc2c(-c3cc(-c4cc(-c5ccc(C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C69H83N3O/c1-18-68(16,19-2)57-25-23-26-58(69(17,20-3)21-4)62(57)48-30-33-60(45(9)36-48)72-61-27-22-24-54(63(61)71-65(72)56-41-49(43(5)6)40-55(44(7)8)64(56)73)50-37-51(39-53(38-50)67(13,14)15)59-42-47(34-35-70-59)46-28-31-52(32-29-46)66(10,11)12/h22-44,73H,18-21H2,1-17H3/i9D3,10D3,11D3
• InChIKey: LTSLIAUZLNEHQV-QHYAUISISA-N
• XLogP: 19.77
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.50
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 163421560) is 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

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

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

The InChIKey is LTSLIAUZLNEHQV-QHYAUISISA-N. The full InChI is InChI=1S/C69H83N3O/c1-18-68(16,19-2)57-25-23-26-58(69(17,20-3)21-4)62(57)48-30-33-60(45(9)36-48)72-61-27-22-24-54(63(61)71-65(72)56-41-49(43(5)6)40-55(44(7)8)64(56)73)50-37-51(39-53(38-50)67(13,14)15)59-42-47(34-35-70-59)46-28-31-52(32-29-46)66(10,11)12/h22-44,73H,18-21H2,1-17H3/i9D3,10D3,11D3.

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

2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 979.50 g/mol, XLogP of 19.77, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2,6-bis(3-methylpentan-3-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 163421560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).