2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol

C59H53N3O2 — CID 162782971

About 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol

2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol (PubChem CID 162782971) has the molecular formula C59H53N3O2 and a molecular weight of 836.09 g/mol. Its IUPAC name is 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol
• PubChem CID: 162782971
• Molecular Formula: C59H53N3O2
• Molecular Weight: 836.09 g/mol
• Exact Mass: 835.41
• IUPAC Name: 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc6c(cn5)oc5ccccc56)cc(C(C)(C)c5ccccc5)c4)cccc3n2-c2ccccc2-c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C59H53N3O2/c1-57(2,3)41-33-47(55(63)48(34-41)58(4,5)6)56-61-54-44(26-19-28-51(54)62(56)50-27-17-15-24-43(50)37-20-11-9-12-21-37)38-30-39(32-42(31-38)59(7,8)40-22-13-10-14-23-40)49-35-46-45-25-16-18-29-52(45)64-53(46)36-60-49/h9-36,63H,1-8H3
• InChIKey: ZTJXJEJCNOPRED-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.09
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol?

The IUPAC name of 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol (CID 162782971) is 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol.

What is the SMILES notation for 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol?

The canonical SMILES for 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc6c(cn5)oc5ccccc56)cc(C(C)(C)c5ccccc5)c4)cccc3n2-c2ccccc2-c2ccccc2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol?

The InChIKey is ZTJXJEJCNOPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53N3O2/c1-57(2,3)41-33-47(55(63)48(34-41)58(4,5)6)56-61-54-44(26-19-28-51(54)62(56)50-27-17-15-24-43(50)37-20-11-9-12-21-37)38-30-39(32-42(31-38)59(7,8)40-22-13-10-14-23-40)49-35-46-45-25-16-18-29-52(45)64-53(46)36-60-49/h9-36,63H,1-8H3.

What are the key properties of 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol?

2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol has a molecular weight of 836.09 g/mol, XLogP of 15.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol is sourced from PubChem (CID 162782971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).