2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol

C57H51N3O2 — CID 162784022

About 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol (PubChem CID 162784022) has the molecular formula C57H51N3O2 and a molecular weight of 810.05 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
• PubChem CID: 162784022
• Molecular Formula: C57H51N3O2
• Molecular Weight: 810.05 g/mol
• Exact Mass: 809.40
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5nccc6c5oc5ccc7ccccc7c56)cc(C(C)(C)c5ccccc5)c4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C57H51N3O2/c1-55(2,3)39-33-45(52(61)46(34-39)56(4,5)6)54-59-51-43(24-17-25-47(51)60(54)41-21-13-10-14-22-41)36-30-37(32-40(31-36)57(7,8)38-19-11-9-12-20-38)50-53-44(28-29-58-50)49-42-23-16-15-18-35(42)26-27-48(49)62-53/h9-34,61H,1-8H3
• InChIKey: JJHLABQTTJNKNI-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.05
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol (CID 162784022) is 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5nccc6c5oc5ccc7ccccc7c56)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-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

The InChIKey is JJHLABQTTJNKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3O2/c1-55(2,3)39-33-45(52(61)46(34-39)56(4,5)6)54-59-51-43(24-17-25-47(51)60(54)41-21-13-10-14-22-41)36-30-37(32-40(31-36)57(7,8)38-19-11-9-12-20-38)50-53-44(28-29-58-50)49-42-23-16-15-18-35(42)26-27-48(49)62-53/h9-34,61H,1-8H3.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol has a molecular weight of 810.05 g/mol, XLogP of 15.10, 6 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-[4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 162784022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).