2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane

C66H86O8 — CID 10931105

IUPAC2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane
SMILESc1ccc(C2OCCCO2)c(CCCCCc2cc(CCCCCc3ccccc3C3OCCCO3)c(CCCCCc3ccccc3C3OCCCO3)cc2CCCCCc2ccccc2C2OCCCO2)c1
InChIInChI=1S/C66H86O8/c1(5-25-51-29-13-17-37-59(51)63-67-41-21-42-68-63)9-33-55-49-57(35-11-3-7-27-53-31-15-19-39-61(53)65-71-45-23-46-72-65)58(36-12-4-8-28-54-32-16-20-40-62(54)66-73-47-24-48-74-66)50-56(55)34-10-2-6-26-52-30-14-18-38-60(52)64-69-43-22-44-70-64/h13-20,29-32,37-40,49-50,63-66H,1-12,21-28,33-36,41-48H2
InChIKeyKAKDZHSKKYYYND-UHFFFAOYSA-N
MW1007.41 g/mol
LogP15.25
Rot. Bonds28

About 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane

2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane (PubChem CID 10931105) has the molecular formula C66H86O8 and a molecular weight of 1007.41 g/mol. Its IUPAC name is 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane
PubChem CID10931105
Molecular FormulaC66H86O8
Molecular Weight1007.41 g/mol
Exact Mass1006.63
IUPAC Name2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane
SMILESc1ccc(C2OCCCO2)c(CCCCCc2cc(CCCCCc3ccccc3C3OCCCO3)c(CCCCCc3ccccc3C3OCCCO3)cc2CCCCCc2ccccc2C2OCCCO2)c1
InChIInChI=1S/C66H86O8/c1(5-25-51-29-13-17-37-59(51)63-67-41-21-42-68-63)9-33-55-49-57(35-11-3-7-27-53-31-15-19-39-61(53)65-71-45-23-46-72-65)58(36-12-4-8-28-54-32-16-20-40-62(54)66-73-47-24-48-74-66)50-56(55)34-10-2-6-26-52-30-14-18-38-60(52)64-69-43-22-44-70-64/h13-20,29-32,37-40,49-50,63-66H,1-12,21-28,33-36,41-48H2
InChIKeyKAKDZHSKKYYYND-UHFFFAOYSA-N
XLogP15.25
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.41
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane?
The IUPAC name of 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane (CID 10931105) is 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane is c1ccc(C2OCCCO2)c(CCCCCc2cc(CCCCCc3ccccc3C3OCCCO3)c(CCCCCc3ccccc3C3OCCCO3)cc2CCCCCc2ccccc2C2OCCCO2)c1.
What is the InChIKey of 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane?
The InChIKey is KAKDZHSKKYYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H86O8/c1(5-25-51-29-13-17-37-59(51)63-67-41-21-42-68-63)9-33-55-49-57(35-11-3-7-27-53-31-15-19-39-61(53)65-71-45-23-46-72-65)58(36-12-4-8-28-54-32-16-20-40-62(54)66-73-47-24-48-74-66)50-56(55)34-10-2-6-26-52-30-14-18-38-60(52)64-69-43-22-44-70-64/h13-20,29-32,37-40,49-50,63-66H,1-12,21-28,33-36,41-48H2.
What are the key properties of 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane?
2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane has a molecular weight of 1007.41 g/mol, XLogP of 15.25, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 10931105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).