2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol

C47H39N3O — CID 163418160

About 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 163418160) has the molecular formula C47H39N3O and a molecular weight of 666.88 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 163418160
• Molecular Formula: C47H39N3O
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.34
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5ccccc5)c(C)c4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C47H39N3O/c1-31-26-38(22-23-39(31)33-16-9-6-10-17-33)50-43-20-13-19-40(45(43)49-46(50)41-18-11-12-21-44(41)51)35-27-36(29-37(28-35)47(2,3)4)42-30-34(24-25-48-42)32-14-7-5-8-15-32/h5-30,51H,1-4H3/i5D,7D,8D,14D,15D
• InChIKey: UPVPONKGWWISDU-ODVMWSLVSA-N
• XLogP: 12.07
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol (CID 163418160) is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol is [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5ccccc5)c(C)c4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H].

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is UPVPONKGWWISDU-ODVMWSLVSA-N. The full InChI is InChI=1S/C47H39N3O/c1-31-26-38(22-23-39(31)33-16-9-6-10-17-33)50-43-20-13-19-40(45(43)49-46(50)41-18-11-12-21-44(41)51)35-27-36(29-37(28-35)47(2,3)4)42-30-34(24-25-48-42)32-14-7-5-8-15-32/h5-30,51H,1-4H3/i5D,7D,8D,14D,15D.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol?

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 666.88 g/mol, XLogP of 12.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-methyl-4-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 163418160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).