2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol

C46H48N4O — CID 177094158

About 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol

2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol (PubChem CID 177094158) has the molecular formula C46H48N4O and a molecular weight of 672.92 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol
• PubChem CID: 177094158
• Molecular Formula: C46H48N4O
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.38
• IUPAC Name: 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol
• SMILES: [C-]#[N+]c1ccc(-c2nc3c(-c4cc(-c5cc(C(=C)C)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c1
• InChI: InChI=1S/C46H48N4O/c1-28(2)29-18-19-48-39(23-29)31-20-30(21-32(22-31)44(3,4)5)37-14-13-15-40-42(37)49-43(38-17-16-35(47-12)27-41(38)51)50(40)36-25-33(45(6,7)8)24-34(26-36)46(9,10)11/h13-27,51H,1H2,2-11H3
• InChIKey: PYJFRYJLIBAKCK-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 55.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol (CID 177094158) is 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol is [C-]#[N+]c1ccc(-c2nc3c(-c4cc(-c5cc(C(=C)C)ccn5)cc(C(C)(C)C)c4)cccc3n2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol?

The InChIKey is PYJFRYJLIBAKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O/c1-28(2)29-18-19-48-39(23-29)31-20-30(21-32(22-31)44(3,4)5)37-14-13-15-40-42(37)49-43(38-17-16-35(47-12)27-41(38)51)50(40)36-25-33(45(6,7)8)24-34(26-36)46(9,10)11/h13-27,51H,1H2,2-11H3.

What are the key properties of 2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol?

2-[4-[3-tert-butyl-5-(4-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol has a molecular weight of 672.92 g/mol, XLogP of 12.60, 5 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-prop-1-en-2-yl-2-pyridinyl)phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]-5-isocyanophenol is sourced from PubChem (CID 177094158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).