4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol

C41H28Br4F4O6 — CID 87971993

About 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol

4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol (PubChem CID 87971993) has the molecular formula C41H28Br4F4O6 and a molecular weight of 1012.28 g/mol. Its IUPAC name is 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol.

Molecular Properties

• Compound Name: 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol
• PubChem CID: 87971993
• Molecular Formula: C41H28Br4F4O6
• Molecular Weight: 1012.28 g/mol
• Exact Mass: 1007.86
• IUPAC Name: 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol
• SMILES: Cc1cc(C(c2ccc(O)c(C)c2)C(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C(c2cc(F)c(O)c(F)c2)c2cc(F)c(O)c(F)c2)ccc1O
• InChI: InChI=1S/C41H28Br4F4O6/c1-17-7-19(3-5-33(17)50)35(20-4-6-34(51)18(2)8-20)41(23-13-25(42)37(52)26(43)14-23,24-15-27(44)38(53)28(45)16-24)36(21-9-29(46)39(54)30(47)10-21)22-11-31(48)40(55)32(49)12-22/h3-16,35-36,50-55H,1-2H3
• InChIKey: IXJLZVMEQRFHKJ-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.28
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol?

The IUPAC name of 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol (CID 87971993) is 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol.

What is the SMILES notation for 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol?

The canonical SMILES for 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol is Cc1cc(C(c2ccc(O)c(C)c2)C(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C(c2cc(F)c(O)c(F)c2)c2cc(F)c(O)c(F)c2)ccc1O.

What is the InChIKey of 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol?

The InChIKey is IXJLZVMEQRFHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28Br4F4O6/c1-17-7-19(3-5-33(17)50)35(20-4-6-34(51)18(2)8-20)41(23-13-25(42)37(52)26(43)14-23,24-15-27(44)38(53)28(45)16-24)36(21-9-29(46)39(54)30(47)10-21)22-11-31(48)40(55)32(49)12-22/h3-16,35-36,50-55H,1-2H3.

What are the key properties of 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol?

4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol has a molecular weight of 1012.28 g/mol, XLogP of 12.09, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,2-bis(3,5-dibromo-4-hydroxyphenyl)-1-(3,5-difluoro-4-hydroxyphenyl)-3,3-bis(4-hydroxy-3-methylphenyl)propyl]-2,6-difluorophenol is sourced from PubChem (CID 87971993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).