2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol

C46H29N3O2 — CID 162783397

About 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol

2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol (PubChem CID 162783397) has the molecular formula C46H29N3O2 and a molecular weight of 655.76 g/mol. Its IUPAC name is 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-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),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
• PubChem CID: 162783397
• Molecular Formula: C46H29N3O2
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.23
• IUPAC Name: 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol
• SMILES: Oc1ccccc1-c1nc2c(-c3cc(-c4ccccc4)cc(-c4cc5oc6c7ccccc7ccc6c5cn4)c3)cccc2n1-c1ccccc1
• InChI: InChI=1S/C46H29N3O2/c50-42-21-10-9-18-38(42)46-48-44-35(19-11-20-41(44)49(46)34-15-5-2-6-16-34)32-24-31(29-12-3-1-4-13-29)25-33(26-32)40-27-43-39(28-47-40)37-23-22-30-14-7-8-17-36(30)45(37)51-43/h1-28,50H
• InChIKey: MHPNNOQKPCCTLY-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	11.85
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),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-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),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol (CID 162783397) is 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-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),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-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),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3cc(-c4ccccc4)cc(-c4cc5oc6c7ccccc7ccc6c5cn4)c3)cccc2n1-c1ccccc1.

What is the InChIKey of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol?

The InChIKey is MHPNNOQKPCCTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O2/c50-42-21-10-9-18-38(42)46-48-44-35(19-11-20-41(44)49(46)34-15-5-2-6-16-34)32-24-31(29-12-3-1-4-13-29)25-33(26-32)40-27-43-39(28-47-40)37-23-22-30-14-7-8-17-36(30)45(37)51-43/h1-28,50H.

What are the key properties of 2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol?

2-[4-[3-(17-oxa-13-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol has a molecular weight of 655.76 g/mol, XLogP of 11.85, 5 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),2,4,6,8,11,13,15-octaen-14-yl)-5-phenylphenyl]-1-phenylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 162783397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).