1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene

C117H108O9 — CID 102304470

IUPAC1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(Oc5ccc(Oc6cc(Oc7ccc(Oc8ccc(C(C)(C)c9ccc(C(C)(C)c%10ccc(Oc%11ccc(C)cc%11)cc%10)cc9)cc8)cc7)cc(Oc7ccc(Oc8ccc(C(C)(C)c9ccc(C(C)(C)c%10ccc(Oc%11ccc(C)cc%11)cc%10)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C117H108O9/c1-79-16-46-94(47-17-79)118-97-52-34-88(35-53-97)112(4,5)82-22-28-85(29-23-82)115(10,11)91-40-58-100(59-41-91)121-103-64-70-106(71-65-103)124-109-76-110(125-107-72-66-104(67-73-107)122-101-60-42-92(43-61-101)116(12,13)86-30-24-83(25-31-86)113(6,7)89-36-54-98(55-37-89)119-95-48-18-80(2)19-49-95)78-111(77-109)126-108-74-68-105(69-75-108)123-102-62-44-93(45-63-102)117(14,15)87-32-26-84(27-33-87)114(8,9)90-38-56-99(57-39-90)120-96-50-20-81(3)21-51-96/h16-78H,1-15H3
InChIKeyRETHSRNVWPEBER-UHFFFAOYSA-N
MW1658.14 g/mol
LogP32.70
Rot. Bonds30

About 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene

1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene (PubChem CID 102304470) has the molecular formula C117H108O9 and a molecular weight of 1658.14 g/mol. Its IUPAC name is 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
PubChem CID102304470
Molecular FormulaC117H108O9
Molecular Weight1658.14 g/mol
Exact Mass1656.80
IUPAC Name1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(Oc5ccc(Oc6cc(Oc7ccc(Oc8ccc(C(C)(C)c9ccc(C(C)(C)c%10ccc(Oc%11ccc(C)cc%11)cc%10)cc9)cc8)cc7)cc(Oc7ccc(Oc8ccc(C(C)(C)c9ccc(C(C)(C)c%10ccc(Oc%11ccc(C)cc%11)cc%10)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C117H108O9/c1-79-16-46-94(47-17-79)118-97-52-34-88(35-53-97)112(4,5)82-22-28-85(29-23-82)115(10,11)91-40-58-100(59-41-91)121-103-64-70-106(71-65-103)124-109-76-110(125-107-72-66-104(67-73-107)122-101-60-42-92(43-61-101)116(12,13)86-30-24-83(25-31-86)113(6,7)89-36-54-98(55-37-89)119-95-48-18-80(2)19-49-95)78-111(77-109)126-108-74-68-105(69-75-108)123-102-62-44-93(45-63-102)117(14,15)87-32-26-84(27-33-87)114(8,9)90-38-56-99(57-39-90)120-96-50-20-81(3)21-51-96/h16-78H,1-15H3
InChIKeyRETHSRNVWPEBER-UHFFFAOYSA-N
XLogP32.70
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001658.14
LogP ≤ 532.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
CID 142069246
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 20688254
1,3-dimethoxy-5-(4-methylphenoxy)benzene
CID 71396747
1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
CID 58413473
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene?
The IUPAC name of 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene (CID 102304470) is 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene.
What is the SMILES notation for 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene?
The canonical SMILES for 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene is Cc1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(Oc5ccc(Oc6cc(Oc7ccc(Oc8ccc(C(C)(C)c9ccc(C(C)(C)c%10ccc(Oc%11ccc(C)cc%11)cc%10)cc9)cc8)cc7)cc(Oc7ccc(Oc8ccc(C(C)(C)c9ccc(C(C)(C)c%10ccc(Oc%11ccc(C)cc%11)cc%10)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene?
The InChIKey is RETHSRNVWPEBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H108O9/c1-79-16-46-94(47-17-79)118-97-52-34-88(35-53-97)112(4,5)82-22-28-85(29-23-82)115(10,11)91-40-58-100(59-41-91)121-103-64-70-106(71-65-103)124-109-76-110(125-107-72-66-104(67-73-107)122-101-60-42-92(43-61-101)116(12,13)86-30-24-83(25-31-86)113(6,7)89-36-54-98(55-37-89)119-95-48-18-80(2)19-49-95)78-111(77-109)126-108-74-68-105(69-75-108)123-102-62-44-93(45-63-102)117(14,15)87-32-26-84(27-33-87)114(8,9)90-38-56-99(57-39-90)120-96-50-20-81(3)21-51-96/h16-78H,1-15H3.
What are the key properties of 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene?
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene has a molecular weight of 1658.14 g/mol, XLogP of 32.70, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene is sourced from PubChem (CID 102304470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).