[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium

C205H143ClF47Ga3O4S8 — CID 161453570

IUPAC[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;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.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)c(Cl)c1.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H33O3S4.C36H27S2.C31H20ClF2OS2.6C8H3F6.3C8H6F3.3C8H9.3Ga/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;1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29;32-29-20-22(31(35)21-4-2-1-3-5-21)6-19-30(29)36-25-11-17-28(18-12-25)37(26-13-7-23(33)8-14-26)27-15-9-24(34)10-16-27;6*9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;3*1-6-3-2-4-7(5-6)8(9,10)11;3*1-7-4-3-5-8(2)6-7;;;/h4-27H,1-3H3;1-27H;1-20H;6*2-4H;3*3-5H,1H3;3*4-6H,1-2H3;;;/q3*+1;;;;;;;;;;;;;3*-1
InChIKeyWAVUQEOCXYLUAV-UHFFFAOYSA-N
MW4064.46 g/mol
LogP58.46
Rot. Bonds38

About [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium

[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium (PubChem CID 161453570) has the molecular formula C205H143ClF47Ga3O4S8 and a molecular weight of 4064.46 g/mol. Its IUPAC name is [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium.

Molecular Properties

Compound Name[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
PubChem CID161453570
Molecular FormulaC205H143ClF47Ga3O4S8
Molecular Weight4064.46 g/mol
Exact Mass4058.55
IUPAC Name[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;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.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)c(Cl)c1.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H33O3S4.C36H27S2.C31H20ClF2OS2.6C8H3F6.3C8H6F3.3C8H9.3Ga/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;1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29;32-29-20-22(31(35)21-4-2-1-3-5-21)6-19-30(29)36-25-11-17-28(18-12-25)37(26-13-7-23(33)8-14-26)27-15-9-24(34)10-16-27;6*9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;3*1-6-3-2-4-7(5-6)8(9,10)11;3*1-7-4-3-5-8(2)6-7;;;/h4-27H,1-3H3;1-27H;1-20H;6*2-4H;3*3-5H,1H3;3*4-6H,1-2H3;;;/q3*+1;;;;;;;;;;;;;3*-1
InChIKeyWAVUQEOCXYLUAV-UHFFFAOYSA-N
XLogP58.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms268
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004064.46
LogP ≤ 558.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The IUPAC name of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium (CID 161453570) is [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium.
What is the SMILES notation for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The canonical SMILES for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;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.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1cc(C)cc([Ga-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)c(Cl)c1.c1ccc(-c2ccc(Sc3ccc([S+](c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The InChIKey is WAVUQEOCXYLUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33O3S4.C36H27S2.C31H20ClF2OS2.6C8H3F6.3C8H6F3.3C8H9.3Ga/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;1-4-10-28(11-5-1)30-16-20-32(21-17-30)37-33-22-26-36(27-23-33)38(34-14-8-3-9-15-34)35-24-18-31(19-25-35)29-12-6-2-7-13-29;32-29-20-22(31(35)21-4-2-1-3-5-21)6-19-30(29)36-25-11-17-28(18-12-25)37(26-13-7-23(33)8-14-26)27-15-9-24(34)10-16-27;6*9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;3*1-6-3-2-4-7(5-6)8(9,10)11;3*1-7-4-3-5-8(2)6-7;;;/h4-27H,1-3H3;1-27H;1-20H;6*2-4H;3*3-5H,1H3;3*4-6H,1-2H3;;;/q3*+1;;;;;;;;;;;;;3*-1.
What are the key properties of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium has a molecular weight of 4064.46 g/mol, XLogP of 58.46, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;tris(bis[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]gallanuide);phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium is sourced from PubChem (CID 161453570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).