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

C50H45N3O — CID 153481486

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

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 153481486) has the molecular formula C50H45N3O and a molecular weight of 708.96 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 153481486
• Molecular Formula: C50H45N3O
• Molecular Weight: 708.96 g/mol
• Exact Mass: 708.39
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5ccccc5)c(C(C)(C)C)c4)cc(C(C)(C)C)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C50H45N3O/c1-49(2,3)38-29-36(28-37(30-38)44-31-35(26-27-51-44)33-16-9-7-10-17-33)41-21-15-22-45-47(41)52-48(42-20-13-14-23-46(42)54)53(45)39-24-25-40(34-18-11-8-12-19-34)43(32-39)50(4,5)6/h7-32,54H,1-6H3/i7D,9D,10D,16D,17D
• InChIKey: LDHZPEXSVNYTJV-QPJMCZHRSA-N
• XLogP: 13.06
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.96
LogP ≤ 5	13.06
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-tert-butyl-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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol (CID 153481486) is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-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-tert-butyl-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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol is [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5ccccc5)c(C(C)(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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is LDHZPEXSVNYTJV-QPJMCZHRSA-N. The full InChI is InChI=1S/C50H45N3O/c1-49(2,3)38-29-36(28-37(30-38)44-31-35(26-27-51-44)33-16-9-7-10-17-33)41-21-15-22-45-47(41)52-48(42-20-13-14-23-46(42)54)53(45)39-24-25-40(34-18-11-8-12-19-34)43(32-39)50(4,5)6/h7-32,54H,1-6H3/i7D,9D,10D,16D,17D.

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

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 708.96 g/mol, XLogP of 13.06, 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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 153481486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).