1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene

C48H42S6 — CID 4102356

IUPAC1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene
SMILESc1ccc(CSc2c(SCc3ccccc3)c(SCc3ccccc3)c(SCc3ccccc3)c(SCc3ccccc3)c2SCc2ccccc2)cc1
InChIInChI=1S/C48H42S6/c1-7-19-37(20-8-1)31-49-43-44(50-32-38-21-9-2-10-22-38)46(52-34-40-25-13-4-14-26-40)48(54-36-42-29-17-6-18-30-42)47(53-35-41-27-15-5-16-28-41)45(43)51-33-39-23-11-3-12-24-39/h1-30H,31-36H2
InChIKeyGXJBMANBXLNSJX-UHFFFAOYSA-N
MW811.27 g/mol
LogP15.44
Rot. Bonds18

About 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene

1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene (PubChem CID 4102356) has the molecular formula C48H42S6 and a molecular weight of 811.27 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene
PubChem CID4102356
Molecular FormulaC48H42S6
Molecular Weight811.27 g/mol
Exact Mass810.16
IUPAC Name1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene
SMILESc1ccc(CSc2c(SCc3ccccc3)c(SCc3ccccc3)c(SCc3ccccc3)c(SCc3ccccc3)c2SCc2ccccc2)cc1
InChIInChI=1S/C48H42S6/c1-7-19-37(20-8-1)31-49-43-44(50-32-38-21-9-2-10-22-38)46(52-34-40-25-13-4-14-26-40)48(54-36-42-29-17-6-18-30-42)47(53-35-41-27-15-5-16-28-41)45(43)51-33-39-23-11-3-12-24-39/h1-30H,31-36H2
InChIKeyGXJBMANBXLNSJX-UHFFFAOYSA-N
XLogP15.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.27
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene (CID 4102356) is 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene is c1ccc(CSc2c(SCc3ccccc3)c(SCc3ccccc3)c(SCc3ccccc3)c(SCc3ccccc3)c2SCc2ccccc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene?
The InChIKey is GXJBMANBXLNSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42S6/c1-7-19-37(20-8-1)31-49-43-44(50-32-38-21-9-2-10-22-38)46(52-34-40-25-13-4-14-26-40)48(54-36-42-29-17-6-18-30-42)47(53-35-41-27-15-5-16-28-41)45(43)51-33-39-23-11-3-12-24-39/h1-30H,31-36H2.
What are the key properties of 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene?
1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene has a molecular weight of 811.27 g/mol, XLogP of 15.44, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene is sourced from PubChem (CID 4102356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).