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

C63H63N3O — CID 176723000

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

2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 176723000) has the molecular formula C63H63N3O and a molecular weight of 881.24 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 176723000
• Molecular Formula: C63H63N3O
• Molecular Weight: 881.24 g/mol
• Exact Mass: 880.52
• IUPAC Name: 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(-c5c(C([2H])(C)C)cccc5C([2H])(C)C)cc4)c3)c2)cc1
• InChI: InChI=1S/C63H63N3O/c1-38(2)43-22-24-45(25-23-43)47-30-31-64-58(37-47)51-33-49(44-16-12-11-13-17-44)32-50(34-51)55-20-15-21-59-61(55)65-63(57-36-48(39(3)4)35-56(42(9)10)62(57)67)66(59)52-28-26-46(27-29-52)60-53(40(5)6)18-14-19-54(60)41(7)8/h11-42,67H,1-10H3/i38D,40D,41D
• InChIKey: DOWIJFGPACOUNX-QUCBXREFSA-N
• XLogP: 17.75
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.24
LogP ≤ 5	17.75
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(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 176723000) is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(-c5c(C([2H])(C)C)cccc5C([2H])(C)C)cc4)c3)c2)cc1.

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

The InChIKey is DOWIJFGPACOUNX-QUCBXREFSA-N. The full InChI is InChI=1S/C63H63N3O/c1-38(2)43-22-24-45(25-23-43)47-30-31-64-58(37-47)51-33-49(44-16-12-11-13-17-44)32-50(34-51)55-20-15-21-59-61(55)65-63(57-36-48(39(3)4)35-56(42(9)10)62(57)67)66(59)52-28-26-46(27-29-52)60-53(40(5)6)18-14-19-54(60)41(7)8/h11-42,67H,1-10H3/i38D,40D,41D.

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

2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 881.24 g/mol, XLogP of 17.75, 12 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(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 176723000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).