2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C54H45N3O — CID 163619351

About 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 163619351) has the molecular formula C54H45N3O and a molecular weight of 753.99 g/mol. Its IUPAC name is 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 163619351
• Molecular Formula: C54H45N3O
• Molecular Weight: 753.99 g/mol
• Exact Mass: 753.37
• IUPAC Name: 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C(C)c1cc(-c2ccc(-n3c(-c4ccccc4O)nc4c(-c5cc(-c6ccccc6)cc(-c6cc(-c7ccccc7)ccn6)c5)cccc43)c(C)c2)cc(C([2H])(C)C)c1
• InChI: InChI=1S/C54H45N3O/c1-5-37-28-42(35(2)3)30-43(29-37)40-23-24-50(36(4)27-40)57-51-21-14-20-47(53(51)56-54(57)48-19-12-13-22-52(48)58)45-31-44(39-17-10-7-11-18-39)32-46(33-45)49-34-41(25-26-55-49)38-15-8-6-9-16-38/h6-35,58H,5H2,1-4H3/i5D,35D
• InChIKey: VOHOHDYCQDOOTH-FXDRRKLGSA-N
• XLogP: 14.12
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.99
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 163619351) is 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is [2H]C(C)c1cc(-c2ccc(-n3c(-c4ccccc4O)nc4c(-c5cc(-c6ccccc6)cc(-c6cc(-c7ccccc7)ccn6)c5)cccc43)c(C)c2)cc(C([2H])(C)C)c1.

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

The InChIKey is VOHOHDYCQDOOTH-FXDRRKLGSA-N. The full InChI is InChI=1S/C54H45N3O/c1-5-37-28-42(35(2)3)30-43(29-37)40-23-24-50(36(4)27-40)57-51-21-14-20-47(53(51)56-54(57)48-19-12-13-22-52(48)58)45-31-44(39-17-10-7-11-18-39)32-46(33-45)49-34-41(25-26-55-49)38-15-8-6-9-16-38/h6-35,58H,5H2,1-4H3/i5D,35D.

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

2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 753.99 g/mol, XLogP of 14.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[3-(1-deuterioethyl)-5-(2-deuteriopropan-2-yl)phenyl]-2-methylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 163619351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).