1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)

C48H42Br12O5 — CID 164990435

About 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)

1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol) (PubChem CID 164990435) has the molecular formula C48H42Br12O5 and a molecular weight of 1657.71 g/mol. Its IUPAC name is 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol).

Molecular Properties

• Compound Name: 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)
• PubChem CID: 164990435
• Molecular Formula: C48H42Br12O5
• Molecular Weight: 1657.71 g/mol
• Exact Mass: 1645.32
• IUPAC Name: 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)
• SMILES: CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(C)c(Br)c2)cc1Br
• InChI: InChI=1S/C18H18Br4O.2C15H12Br4O2/c1-5-23-17-15(21)8-12(9-16(17)22)18(3,4)11-6-13(19)10(2)14(20)7-11;2*1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h6-9H,5H2,1-4H3;2*3-6,20-21H,1-2H3
• InChIKey: GTUPCCVDSTWMRU-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1657.71
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)?

The IUPAC name of 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol) (CID 164990435) is 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol).

What is the SMILES notation for 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)?

The canonical SMILES for 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol) is CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(C)c(Br)c2)cc1Br.

What is the InChIKey of 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)?

The InChIKey is GTUPCCVDSTWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br4O.2C15H12Br4O2/c1-5-23-17-15(21)8-12(9-16(17)22)18(3,4)11-6-13(19)10(2)14(20)7-11;2*1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h6-9H,5H2,1-4H3;2*3-6,20-21H,1-2H3.

What are the key properties of 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)?

1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol) has a molecular weight of 1657.71 g/mol, XLogP of 20.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol) is sourced from PubChem (CID 164990435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).