bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene

C36H38N2O6S12 — CID 102274930

IUPACbis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene
SMILESc1cc2c(cc1/N=N/c1ccc3c(c1)SC(=C1SC4=C(SCCOCCOCCOCCS4)S1)S3)SC(=C1SC3=C(SCCOCCOCCOCCS3)S1)S2
InChIInChI=1S/C36H38N2O6S12/c1-3-25-27(51-33(49-25)35-53-29-30(54-35)46-18-14-42-10-6-39-5-9-41-13-17-45-29)21-23(1)37-38-24-2-4-26-28(22-24)52-34(50-26)36-55-31-32(56-36)48-20-16-44-12-8-40-7-11-43-15-19-47-31/h1-4,21-22H,5-20H2/b38-37+
InChIKeyJPJPUTFAUBOAGD-HEFFKOSUSA-N
MW979.51 g/mol
LogP13.02
Rot. Bonds2

About bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene

bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene (PubChem CID 102274930) has the molecular formula C36H38N2O6S12 and a molecular weight of 979.51 g/mol. Its IUPAC name is bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene.

Molecular Properties

Compound Namebis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene
PubChem CID102274930
Molecular FormulaC36H38N2O6S12
Molecular Weight979.51 g/mol
Exact Mass977.94
IUPAC Namebis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene
SMILESc1cc2c(cc1/N=N/c1ccc3c(c1)SC(=C1SC4=C(SCCOCCOCCOCCS4)S1)S3)SC(=C1SC3=C(SCCOCCOCCOCCS3)S1)S2
InChIInChI=1S/C36H38N2O6S12/c1-3-25-27(51-33(49-25)35-53-29-30(54-35)46-18-14-42-10-6-39-5-9-41-13-17-45-29)21-23(1)37-38-24-2-4-26-28(22-24)52-34(50-26)36-55-31-32(56-36)48-20-16-44-12-8-40-7-11-43-15-19-47-31/h1-4,21-22H,5-20H2/b38-37+
InChIKeyJPJPUTFAUBOAGD-HEFFKOSUSA-N
XLogP13.02
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.51
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene?
The IUPAC name of bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene (CID 102274930) is bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene.
What is the SMILES notation for bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene?
The canonical SMILES for bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene is c1cc2c(cc1/N=N/c1ccc3c(c1)SC(=C1SC4=C(SCCOCCOCCOCCS4)S1)S3)SC(=C1SC3=C(SCCOCCOCCOCCS3)S1)S2.
What is the InChIKey of bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene?
The InChIKey is JPJPUTFAUBOAGD-HEFFKOSUSA-N. The full InChI is InChI=1S/C36H38N2O6S12/c1-3-25-27(51-33(49-25)35-53-29-30(54-35)46-18-14-42-10-6-39-5-9-41-13-17-45-29)21-23(1)37-38-24-2-4-26-28(22-24)52-34(50-26)36-55-31-32(56-36)48-20-16-44-12-8-40-7-11-43-15-19-47-31/h1-4,21-22H,5-20H2/b38-37+.
What are the key properties of bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene?
bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene has a molecular weight of 979.51 g/mol, XLogP of 13.02, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-benzodithiol-5-yl]diazene is sourced from PubChem (CID 102274930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).