[2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate

C54H42S12 — CID 10285083

IUPAC[2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
SMILESS=C(SCc1c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c1CSC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C54H42S12/c55-49(37-19-7-1-8-20-37)61-31-43-44(32-62-50(56)38-21-9-2-10-22-38)46(34-64-52(58)40-25-13-4-14-26-40)48(36-66-54(60)42-29-17-6-18-30-42)47(35-65-53(59)41-27-15-5-16-28-41)45(43)33-63-51(57)39-23-11-3-12-24-39/h1-30H,31-36H2
InChIKeyXMWOUBDVYDUJHC-UHFFFAOYSA-N
MW1075.73 g/mol
LogP17.34
Rot. Bonds18

About [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate

[2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate (PubChem CID 10285083) has the molecular formula C54H42S12 and a molecular weight of 1075.73 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate.

Molecular Properties

Compound Name[2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
PubChem CID10285083
Molecular FormulaC54H42S12
Molecular Weight1075.73 g/mol
Exact Mass1073.99
IUPAC Name[2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
SMILESS=C(SCc1c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c1CSC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C54H42S12/c55-49(37-19-7-1-8-20-37)61-31-43-44(32-62-50(56)38-21-9-2-10-22-38)46(34-64-52(58)40-25-13-4-14-26-40)48(36-66-54(60)42-29-17-6-18-30-42)47(35-65-53(59)41-27-15-5-16-28-41)45(43)33-63-51(57)39-23-11-3-12-24-39/h1-30H,31-36H2
InChIKeyXMWOUBDVYDUJHC-UHFFFAOYSA-N
XLogP17.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.73
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
The IUPAC name of [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate (CID 10285083) is [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate.
What is the SMILES notation for [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
The canonical SMILES for [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate is S=C(SCc1c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c1CSC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
The InChIKey is XMWOUBDVYDUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42S12/c55-49(37-19-7-1-8-20-37)61-31-43-44(32-62-50(56)38-21-9-2-10-22-38)46(34-64-52(58)40-25-13-4-14-26-40)48(36-66-54(60)42-29-17-6-18-30-42)47(35-65-53(59)41-27-15-5-16-28-41)45(43)33-63-51(57)39-23-11-3-12-24-39/h1-30H,31-36H2.
What are the key properties of [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
[2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate has a molecular weight of 1075.73 g/mol, XLogP of 17.34, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentakis(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate is sourced from PubChem (CID 10285083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).