(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium

C48H36BF5O3S4 — CID 159763192

IUPAC(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.[BH3-]c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H33O3S4.C6H3BF5/c1-28(43)31-4-10-34(11-5-31)46-37-16-22-40(23-17-37)49(41-24-18-38(19-25-41)47-35-12-6-32(7-13-35)29(2)44)42-26-20-39(21-27-42)48-36-14-8-33(9-15-36)30(3)45;7-1-2(8)4(10)6(12)5(11)3(1)9/h4-27H,1-3H3;7H3/q+1;-1
InChIKeyNFDVURTXAXRBGJ-UHFFFAOYSA-N
MW894.88 g/mol
LogP12.22
Rot. Bonds12

About (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium

(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium (PubChem CID 159763192) has the molecular formula C48H36BF5O3S4 and a molecular weight of 894.88 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
PubChem CID159763192
Molecular FormulaC48H36BF5O3S4
Molecular Weight894.88 g/mol
Exact Mass894.16
IUPAC Name(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.[BH3-]c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H33O3S4.C6H3BF5/c1-28(43)31-4-10-34(11-5-31)46-37-16-22-40(23-17-37)49(41-24-18-38(19-25-41)47-35-12-6-32(7-13-35)29(2)44)42-26-20-39(21-27-42)48-36-14-8-33(9-15-36)30(3)45;7-1-2(8)4(10)6(12)5(11)3(1)9/h4-27H,1-3H3;7H3/q+1;-1
InChIKeyNFDVURTXAXRBGJ-UHFFFAOYSA-N
XLogP12.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.88
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
CID 145277248
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 153490171
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
CID 142605531
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090
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
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium
CID 153435583
[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 58693361

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium (CID 159763192) is (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium is CC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.[BH3-]c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The InChIKey is NFDVURTXAXRBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33O3S4.C6H3BF5/c1-28(43)31-4-10-34(11-5-31)46-37-16-22-40(23-17-37)49(41-24-18-38(19-25-41)47-35-12-6-32(7-13-35)29(2)44)42-26-20-39(21-27-42)48-36-14-8-33(9-15-36)30(3)45;7-1-2(8)4(10)6(12)5(11)3(1)9/h4-27H,1-3H3;7H3/q+1;-1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium has a molecular weight of 894.88 g/mol, XLogP of 12.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium is sourced from PubChem (CID 159763192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).