2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C53H41N3O — CID 162783225

About 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162783225) has the molecular formula C53H41N3O and a molecular weight of 741.97 g/mol. Its IUPAC name is 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 162783225
• Molecular Formula: C53H41N3O
• Molecular Weight: 741.97 g/mol
• Exact Mass: 741.36
• IUPAC Name: 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc4c(c(-c5cccc6c5nc(-c5ccccc5O)n6-c5ccc(C([2H])([2H])[2H])cc5-c5ccccc5)c3)C(C)(C)c3ccccc3-4)c2)cc1
• InChI: InChI=1S/C53H41N3O/c1-33-21-24-35(25-22-33)37-27-28-54-46(32-37)38-30-43-39-15-8-10-18-45(39)53(3,4)50(43)44(31-38)40-17-12-19-48-51(40)55-52(41-16-9-11-20-49(41)57)56(48)47-26-23-34(2)29-42(47)36-13-6-5-7-14-36/h5-32,57H,1-4H3/i1D3,2D3
• InChIKey: BQKQSHBHTQFKJB-WFGJKAKNSA-N
• XLogP: 13.38
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.97
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 162783225) is 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc4c(c(-c5cccc6c5nc(-c5ccccc5O)n6-c5ccc(C([2H])([2H])[2H])cc5-c5ccccc5)c3)C(C)(C)c3ccccc3-4)c2)cc1.

What is the InChIKey of 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is BQKQSHBHTQFKJB-WFGJKAKNSA-N. The full InChI is InChI=1S/C53H41N3O/c1-33-21-24-35(25-22-33)37-27-28-54-46(32-37)38-30-43-39-15-8-10-18-45(39)53(3,4)50(43)44(31-38)40-17-12-19-48-51(40)55-52(41-16-9-11-20-49(41)57)56(48)47-26-23-34(2)29-42(47)36-13-6-5-7-14-36/h5-32,57H,1-4H3/i1D3,2D3.

What are the key properties of 2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

2-[4-[9,9-dimethyl-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 741.97 g/mol, XLogP of 13.38, 8 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-3-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]fluoren-1-yl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162783225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).