2-[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

C55H39N3O2 — CID 162784295

About 2-[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-[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 162784295) has the molecular formula C55H39N3O2 and a molecular weight of 773.94 g/mol. Its IUPAC name is 2-[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-[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: 162784295
• Molecular Formula: C55H39N3O2
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.30
• IUPAC Name: 2-[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)(c1ccccc1)c1cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccccc2-c2ccccc2)cc(-c2nccc3c2oc2ccc4ccccc4c23)c1
• InChI: InChI=1S/C55H39N3O2/c1-55(2,39-19-7-4-8-20-39)40-33-37(32-38(34-40)51-53-45(30-31-56-51)50-42-22-10-9-18-36(42)28-29-49(50)60-53)43-24-15-26-47-52(43)57-54(44-23-12-14-27-48(44)59)58(47)46-25-13-11-21-41(46)35-16-5-3-6-17-35/h3-34,59H,1-2H3
• InChIKey: ZHJNZDPNMVDBRR-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[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-[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 162784295) is 2-[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-[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-[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)(c1ccccc1)c1cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccccc2-c2ccccc2)cc(-c2nccc3c2oc2ccc4ccccc4c23)c1.

What is the InChIKey of 2-[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 ZHJNZDPNMVDBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3O2/c1-55(2,39-19-7-4-8-20-39)40-33-37(32-38(34-40)51-53-45(30-31-56-51)50-42-22-10-9-18-36(42)28-29-49(50)60-53)43-24-15-26-47-52(43)57-54(44-23-12-14-27-48(44)59)58(47)46-25-13-11-21-41(46)35-16-5-3-6-17-35/h3-34,59H,1-2H3.

What are the key properties of 2-[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-[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 773.94 g/mol, XLogP of 14.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 162784295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).