3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol

C46H35N3O2 — CID 162783614

About 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol

3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol (PubChem CID 162783614) has the molecular formula C46H35N3O2 and a molecular weight of 661.81 g/mol. Its IUPAC name is 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol.

Molecular Properties

• Compound Name: 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol
• PubChem CID: 162783614
• Molecular Formula: C46H35N3O2
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.27
• IUPAC Name: 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc4oc5ccccc5c4cc2O)n3-c2ccccc2)c1
• InChI: InChI=1S/C46H35N3O2/c1-46(2,3)33-24-31(23-32(25-33)39-26-30(21-22-47-39)29-13-6-4-7-14-29)35-18-12-19-40-44(35)48-45(49(40)34-15-8-5-9-16-34)38-28-43-37(27-41(38)50)36-17-10-11-20-42(36)51-43/h4-28,50H,1-3H3
• InChIKey: ZRAZREKPECGDMN-UHFFFAOYSA-N
• XLogP: 11.99
• 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	661.81
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol?

The IUPAC name of 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol (CID 162783614) is 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol.

What is the SMILES notation for 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol?

The canonical SMILES for 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc4oc5ccccc5c4cc2O)n3-c2ccccc2)c1.

What is the InChIKey of 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol?

The InChIKey is ZRAZREKPECGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3O2/c1-46(2,3)33-24-31(23-32(25-33)39-26-30(21-22-47-39)29-13-6-4-7-14-29)35-18-12-19-40-44(35)48-45(49(40)34-15-8-5-9-16-34)38-28-43-37(27-41(38)50)36-17-10-11-20-42(36)51-43/h4-28,50H,1-3H3.

What are the key properties of 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol?

3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol has a molecular weight of 661.81 g/mol, XLogP of 11.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol is sourced from PubChem (CID 162783614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).