2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol

C67H63N3O2 — CID 162783662

About 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 162783662) has the molecular formula C67H63N3O2 and a molecular weight of 942.26 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 162783662
• Molecular Formula: C67H63N3O2
• Molecular Weight: 942.26 g/mol
• Exact Mass: 941.49
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc6c(cn5)oc5ccc7ccccc7c56)cc(C(C)(C)c5ccccc5)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H63N3O2/c1-64(2,3)46-30-31-56(51(36-46)41-21-14-12-15-22-41)70-57-28-20-27-50(61(57)69-63(70)53-37-47(65(4,5)6)38-54(62(53)71)66(7,8)9)43-33-44(35-48(34-43)67(10,11)45-24-16-13-17-25-45)55-39-52-59(40-68-55)72-58-32-29-42-23-18-19-26-49(42)60(52)58/h12-40,71H,1-11H3
• InChIKey: WHZYIWKOBPDWGU-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.26
LogP ≤ 5	18.07
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-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol (CID 162783662) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc6c(cn5)oc5ccc7ccccc7c56)cc(C(C)(C)c5ccccc5)c4)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is WHZYIWKOBPDWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63N3O2/c1-64(2,3)46-30-31-56(51(36-46)41-21-14-12-15-22-41)70-57-28-20-27-50(61(57)69-63(70)53-37-47(65(4,5)6)38-54(62(53)71)66(7,8)9)43-33-44(35-48(34-43)67(10,11)45-24-16-13-17-25-45)55-39-52-59(40-68-55)72-58-32-29-42-23-18-19-26-49(42)60(52)58/h12-40,71H,1-11H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 942.26 g/mol, XLogP of 18.07, 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-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 162783662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).