2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C61H49N3O — CID 162783353

About 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162783353) has the molecular formula C61H49N3O and a molecular weight of 843.10 g/mol. Its IUPAC name is 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 162783353
• Molecular Formula: C61H49N3O
• Molecular Weight: 843.10 g/mol
• Exact Mass: 842.41
• IUPAC Name: 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)c7ccccc7)cc6)ccn5)cc5c4-c4ccccc4C5(C)C)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C61H49N3O/c1-39-27-32-54(49(35-39)41-17-8-6-9-18-41)64-55-25-16-23-46(58(55)63-59(64)48-22-13-15-26-56(48)65)50-36-43(37-52-57(50)47-21-12-14-24-51(47)61(52,4)5)53-38-42(33-34-62-53)40-28-30-45(31-29-40)60(2,3)44-19-10-7-11-20-44/h6-38,65H,1-5H3/i1D3
• InChIKey: FOYQFDCNXYVMJU-FIBGUPNXSA-N
• XLogP: 15.40
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.10
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 162783353) is 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)c7ccccc7)cc6)ccn5)cc5c4-c4ccccc4C5(C)C)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is FOYQFDCNXYVMJU-FIBGUPNXSA-N. The full InChI is InChI=1S/C61H49N3O/c1-39-27-32-54(49(35-39)41-17-8-6-9-18-41)64-55-25-16-23-46(58(55)63-59(64)48-22-13-15-26-56(48)65)50-36-43(37-52-57(50)47-21-12-14-24-51(47)61(52,4)5)53-38-42(33-34-62-53)40-28-30-45(31-29-40)60(2,3)44-19-10-7-11-20-44/h6-38,65H,1-5H3/i1D3.

What are the key properties of 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 843.10 g/mol, XLogP of 15.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9,9-dimethyl-2-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]fluoren-4-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162783353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).