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-(2-phenylphenyl)benzimidazol-2-yl]phenol

C63H55N3O2 — CID 162782855

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-(2-phenylphenyl)benzimidazol-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-(2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 162782855) has the molecular formula C63H55N3O2 and a molecular weight of 886.15 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-(2-phenylphenyl)benzimidazol-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-(2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 162782855
• Molecular Formula: C63H55N3O2
• Molecular Weight: 886.15 g/mol
• Exact Mass: 885.43
• 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-(2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5nccc6c5oc5ccc7ccccc7c56)cc(C(C)(C)c5ccccc5)c4)cccc3n2-c2ccccc2-c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C63H55N3O2/c1-61(2,3)44-37-50(58(67)51(38-44)62(4,5)6)60-65-57-48(27-19-29-53(57)66(60)52-28-18-17-25-46(52)39-20-11-9-12-21-39)41-34-42(36-45(35-41)63(7,8)43-23-13-10-14-24-43)56-59-49(32-33-64-56)55-47-26-16-15-22-40(47)30-31-54(55)68-59/h9-38,67H,1-8H3
• InChIKey: WDZDUZPZWXLQIS-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.15
LogP ≤ 5	16.77
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-(2-phenylphenyl)benzimidazol-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-(2-phenylphenyl)benzimidazol-2-yl]phenol (CID 162782855) 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-(2-phenylphenyl)benzimidazol-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-(2-phenylphenyl)benzimidazol-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-(2-phenylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5nccc6c5oc5ccc7ccccc7c56)cc(C(C)(C)c5ccccc5)c4)cccc3n2-c2ccccc2-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-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is WDZDUZPZWXLQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55N3O2/c1-61(2,3)44-37-50(58(67)51(38-44)62(4,5)6)60-65-57-48(27-19-29-53(57)66(60)52-28-18-17-25-46(52)39-20-11-9-12-21-39)41-34-42(36-45(35-41)63(7,8)43-23-13-10-14-24-43)56-59-49(32-33-64-56)55-47-26-16-15-22-40(47)30-31-54(55)68-59/h9-38,67H,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-(2-phenylphenyl)benzimidazol-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-(2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 886.15 g/mol, XLogP of 16.77, 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-[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-(2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 162782855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).