2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol

C54H45N3O — CID 153479009

About 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153479009) has the molecular formula C54H45N3O and a molecular weight of 759.02 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153479009
• Molecular Formula: C54H45N3O
• Molecular Weight: 759.02 g/mol
• Exact Mass: 758.40
• IUPAC Name: 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(C(C([2H])([2H])[2H])C([2H])([2H])[2H])cc4-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C54H45N3O/c1-35(2)37-22-24-39(25-23-37)42-28-29-55-49(34-42)45-31-43(38-14-7-5-8-15-38)30-44(32-45)46-19-13-20-51-53(46)56-54(47-18-11-12-21-52(47)58)57(51)50-27-26-41(36(3)4)33-48(50)40-16-9-6-10-17-40/h5-36,58H,1-4H3/i3D3,4D3,35D
• InChIKey: VYENYKYZYVXHIS-MHMGEPMBSA-N
• XLogP: 14.37
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.02
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 153479009) is 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(C(C([2H])([2H])[2H])C([2H])([2H])[2H])cc4-c4ccccc4)c3)c2)cc1.

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

The InChIKey is VYENYKYZYVXHIS-MHMGEPMBSA-N. The full InChI is InChI=1S/C54H45N3O/c1-35(2)37-22-24-39(25-23-37)42-28-29-55-49(34-42)45-31-43(38-14-7-5-8-15-38)30-44(32-45)46-19-13-20-51-53(46)56-54(47-18-11-12-21-52(47)58)57(51)50-27-26-41(36(3)4)33-48(50)40-16-9-6-10-17-40/h5-36,58H,1-4H3/i3D3,4D3,35D.

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

2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 759.02 g/mol, XLogP of 14.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153479009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).