S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate

C63H52N2O3S3Si — CID 102191110

IUPACS-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cccc(-c2ccc([Si](c3ccc(-c4ccc(/N=N/c5ccccc5)cc4)cc3)(c3ccc(-c4cccc(CSC(C)=O)c4)cc3)c3ccc(-c4cccc(CSC(C)=O)c4)cc3)cc2)c1
InChIInChI=1S/C63H52N2O3S3Si/c1-44(66)69-41-47-10-7-13-55(38-47)52-22-32-61(33-23-52)72(62-34-24-53(25-35-62)56-14-8-11-48(39-56)42-70-45(2)67,63-36-26-54(27-37-63)57-15-9-12-49(40-57)43-71-46(3)68)60-30-20-51(21-31-60)50-18-28-59(29-19-50)65-64-58-16-5-4-6-17-58/h4-40H,41-43H2,1-3H3/b65-64+
InChIKeySZKMXRDQOSHPHB-DHEBNUGHSA-N
MW1009.41 g/mol
LogP14.49
Rot. Bonds16

About S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate

S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate (PubChem CID 102191110) has the molecular formula C63H52N2O3S3Si and a molecular weight of 1009.41 g/mol. Its IUPAC name is S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate
PubChem CID102191110
Molecular FormulaC63H52N2O3S3Si
Molecular Weight1009.41 g/mol
Exact Mass1008.29
IUPAC NameS-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cccc(-c2ccc([Si](c3ccc(-c4ccc(/N=N/c5ccccc5)cc4)cc3)(c3ccc(-c4cccc(CSC(C)=O)c4)cc3)c3ccc(-c4cccc(CSC(C)=O)c4)cc3)cc2)c1
InChIInChI=1S/C63H52N2O3S3Si/c1-44(66)69-41-47-10-7-13-55(38-47)52-22-32-61(33-23-52)72(62-34-24-53(25-35-62)56-14-8-11-48(39-56)42-70-45(2)67,63-36-26-54(27-37-63)57-15-9-12-49(40-57)43-71-46(3)68)60-30-20-51(21-31-60)50-18-28-59(29-19-50)65-64-58-16-5-4-6-17-58/h4-40H,41-43H2,1-3H3/b65-64+
InChIKeySZKMXRDQOSHPHB-DHEBNUGHSA-N
XLogP14.49
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.41
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

S-benzyl ethanethioate;propanoic acid
CID 157378732
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate
CID 24751550
cobalt(2+);(3-phenylphenyl)methanamine;2-propylpyridine;diacetate
CID 174893341
1-ethyl-3-phenylbenzene;propane
CID 145466525
2-[3-(4-acetylphenyl)phenyl]acetate
CID 22930376
3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione
CID 70902423
tris[4-(3-fluorophenyl)phenyl]-(4-phenylphenyl)silane
CID 176748689
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
tris[4-(3-fluorophenyl)phenyl]-phenylsilane
CID 176748674

Frequently Asked Questions

What is the IUPAC name of S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate (CID 102191110) is S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate is CC(=O)SCc1cccc(-c2ccc([Si](c3ccc(-c4ccc(/N=N/c5ccccc5)cc4)cc3)(c3ccc(-c4cccc(CSC(C)=O)c4)cc3)c3ccc(-c4cccc(CSC(C)=O)c4)cc3)cc2)c1.
What is the InChIKey of S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate?
The InChIKey is SZKMXRDQOSHPHB-DHEBNUGHSA-N. The full InChI is InChI=1S/C63H52N2O3S3Si/c1-44(66)69-41-47-10-7-13-55(38-47)52-22-32-61(33-23-52)72(62-34-24-53(25-35-62)56-14-8-11-48(39-56)42-70-45(2)67,63-36-26-54(27-37-63)57-15-9-12-49(40-57)43-71-46(3)68)60-30-20-51(21-31-60)50-18-28-59(29-19-50)65-64-58-16-5-4-6-17-58/h4-40H,41-43H2,1-3H3/b65-64+.
What are the key properties of S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate?
S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate has a molecular weight of 1009.41 g/mol, XLogP of 14.49, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-[4-[bis[4-[3-(acetylsulfanylmethyl)phenyl]phenyl]-[4-(4-phenyldiazenylphenyl)phenyl]silyl]phenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 102191110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).