2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol

C56H48N4O2 — CID 140906006

About 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol (PubChem CID 140906006) has the molecular formula C56H48N4O2 and a molecular weight of 809.03 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol
• PubChem CID: 140906006
• Molecular Formula: C56H48N4O2
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.38
• IUPAC Name: 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cc5c(oc6ccccc65)c(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C56H48N4O2/c1-55(2,3)37-33-45(52(61)46(34-37)56(4,5)6)54-58-51-43(29-19-30-48(51)60(54)40-25-14-9-15-26-40)47-35-44-42-28-16-17-31-49(42)62-53(44)50(57-47)36-20-18-27-41(32-36)59(38-21-10-7-11-22-38)39-23-12-8-13-24-39/h7-35,61H,1-6H3
• InChIKey: SFGXAHMMYPRVPZ-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 67.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol (CID 140906006) is 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc5c(oc6ccccc65)c(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol?

The InChIKey is SFGXAHMMYPRVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N4O2/c1-55(2,3)37-33-45(52(61)46(34-37)56(4,5)6)54-58-51-43(29-19-30-48(51)60(54)40-25-14-9-15-26-40)47-35-44-42-28-16-17-31-49(42)62-53(44)50(57-47)36-20-18-27-41(32-36)59(38-21-10-7-11-22-38)39-23-12-8-13-24-39/h7-35,61H,1-6H3.

What are the key properties of 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol has a molecular weight of 809.03 g/mol, XLogP of 15.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-phenyl-4-[1-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-3-yl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140906006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).