2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol

C59H54N4O — CID 162784155

About 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162784155) has the molecular formula C59H54N4O and a molecular weight of 835.11 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 162784155
• Molecular Formula: C59H54N4O
• Molecular Weight: 835.11 g/mol
• Exact Mass: 834.43
• IUPAC Name: 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc6c(cn5)c5ccccc5n6-c5ccccc5)cc(C(C)(C)c5ccccc5)c4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C59H54N4O/c1-57(2,3)41-34-47(55(64)49(35-41)58(4,5)6)56-61-54-45(28-20-30-52(54)63(56)44-25-16-11-17-26-44)38-31-39(33-42(32-38)59(7,8)40-21-12-9-13-22-40)50-36-53-48(37-60-50)46-27-18-19-29-51(46)62(53)43-23-14-10-15-24-43/h9-37,64H,1-8H3
• InChIKey: HCMZWVUEYOAOGV-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 55.87 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	835.11
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol (CID 162784155) is 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc6c(cn5)c5ccccc5n6-c5ccccc5)cc(C(C)(C)c5ccccc5)c4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is HCMZWVUEYOAOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N4O/c1-57(2,3)41-34-47(55(64)49(35-41)58(4,5)6)56-61-54-45(28-20-30-52(54)63(56)44-25-16-11-17-26-44)38-31-39(33-42(32-38)59(7,8)40-21-12-9-13-22-40)50-36-53-48(37-60-50)46-27-18-19-29-51(46)62(53)43-23-14-10-15-24-43/h9-37,64H,1-8H3.

What are the key properties of 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 835.11 g/mol, XLogP of 15.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-phenyl-4-[3-(2-phenylpropan-2-yl)-5-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162784155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).