1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone

C360H264B4F20O32S32 — CID 164898853

IUPAC1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/4C90H66BF5O8S8/c4*1-55(97)61-7-19-67(20-8-61)105-73-31-43-79(44-32-73)111(80-45-33-74(34-46-80)106-68-21-9-62(10-22-68)56(2)98,81-47-35-75(36-48-81)107-69-23-11-63(12-24-69)57(3)99)103-91(85-86(92)88(94)90(96)89(95)87(85)93)104-112(82-49-37-76(38-50-82)108-70-25-13-64(14-26-70)58(4)100,83-51-39-77(40-52-83)109-71-27-15-65(16-28-71)59(5)101)84-53-41-78(42-54-84)110-72-29-17-66(18-30-72)60(6)102/h4*7-54H,1-6H3
InChIKeyVEKDGRBUBGALQD-UHFFFAOYSA-N
MW6551.39 g/mol
LogP104.11
Rot. Bonds116

About 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone

1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone (PubChem CID 164898853) has the molecular formula C360H264B4F20O32S32 and a molecular weight of 6551.39 g/mol. Its IUPAC name is 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone
PubChem CID164898853
Molecular FormulaC360H264B4F20O32S32
Molecular Weight6551.39 g/mol
Exact Mass6545.01
IUPAC Name1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/4C90H66BF5O8S8/c4*1-55(97)61-7-19-67(20-8-61)105-73-31-43-79(44-32-73)111(80-45-33-74(34-46-80)106-68-21-9-62(10-22-68)56(2)98,81-47-35-75(36-48-81)107-69-23-11-63(12-24-69)57(3)99)103-91(85-86(92)88(94)90(96)89(95)87(85)93)104-112(82-49-37-76(38-50-82)108-70-25-13-64(14-26-70)58(4)100,83-51-39-77(40-52-83)109-71-27-15-65(16-28-71)59(5)101)84-53-41-78(42-54-84)110-72-29-17-66(18-30-72)60(6)102/h4*7-54H,1-6H3
InChIKeyVEKDGRBUBGALQD-UHFFFAOYSA-N
XLogP104.11
TPSA483.52 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds116
Heavy Atoms448
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006551.39
LogP ≤ 5104.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

Analyze 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone with MolForge

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Related Compounds

1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 153490171
(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 159763192
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
CID 142605531
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone
CID 67758513
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
CID 145277248
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone (CID 164898853) is 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(Sc2ccc(S(OB(OS(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3c(F)c(F)c(F)c(F)c3F)(c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone?
The InChIKey is VEKDGRBUBGALQD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C90H66BF5O8S8/c4*1-55(97)61-7-19-67(20-8-61)105-73-31-43-79(44-32-73)111(80-45-33-74(34-46-80)106-68-21-9-62(10-22-68)56(2)98,81-47-35-75(36-48-81)107-69-23-11-63(12-24-69)57(3)99)103-91(85-86(92)88(94)90(96)89(95)87(85)93)104-112(82-49-37-76(38-50-82)108-70-25-13-64(14-26-70)58(4)100,83-51-39-77(40-52-83)109-71-27-15-65(16-28-71)59(5)101)84-53-41-78(42-54-84)110-72-29-17-66(18-30-72)60(6)102/h4*7-54H,1-6H3.
What are the key properties of 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone?
1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone has a molecular weight of 6551.39 g/mol, XLogP of 104.11, 116 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone is sourced from PubChem (CID 164898853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).