2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol

C49H35N3O2 — CID 162783165

About 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol

2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol (PubChem CID 162783165) has the molecular formula C49H35N3O2 and a molecular weight of 697.84 g/mol. Its IUPAC name is 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
• PubChem CID: 162783165
• Molecular Formula: C49H35N3O2
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.27
• IUPAC Name: 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
• SMILES: CC(C)(c1ccccc1)c1cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccccc2)cc(-c2nccc3oc4c5ccccc5ccc4c23)c1
• InChI: InChI=1S/C49H35N3O2/c1-49(2,34-15-5-3-6-16-34)35-29-32(28-33(30-35)45-44-40-25-24-31-14-9-10-19-38(31)47(40)54-43(44)26-27-50-45)37-21-13-22-41-46(37)51-48(39-20-11-12-23-42(39)53)52(41)36-17-7-4-8-18-36/h3-30,53H,1-2H3
• InChIKey: KNPHMISJAWQTRI-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol (CID 162783165) is 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol is CC(C)(c1ccccc1)c1cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2ccccc2)cc(-c2nccc3oc4c5ccccc5ccc4c23)c1.

What is the InChIKey of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

The InChIKey is KNPHMISJAWQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3O2/c1-49(2,34-15-5-3-6-16-34)35-29-32(28-33(30-35)45-44-40-25-24-31-14-9-10-19-38(31)47(40)54-43(44)26-27-50-45)37-21-13-22-41-46(37)51-48(39-20-11-12-23-42(39)53)52(41)36-17-7-4-8-18-36/h3-30,53H,1-2H3.

What are the key properties of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol?

2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol has a molecular weight of 697.84 g/mol, XLogP of 12.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-12-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-phenylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 162783165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).