4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene

C40H40N6S4+2 — CID 72645154

IUPAC4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene
SMILESc1ccc2c(c1)SC1=Nc3sc4ccccc4[n+]3CCCCCCN3C(=Nc4sc5ccccc5[n+]4CCCCCCN12)Sc1ccccc13
InChIInChI=1S/C40H40N6S4/c1-2-14-26-44-30-18-6-10-22-34(30)48-38(44)42-40-46(32-20-8-12-24-36(32)50-40)28-16-4-3-15-27-45-31-19-7-11-23-35(31)49-39(45)41-37-43(25-13-1)29-17-5-9-21-33(29)47-37/h5-12,17-24H,1-4,13-16,25-28H2/q+2
InChIKeyQMRGFHZJNJTFDT-UHFFFAOYSA-N
MW733.07 g/mol
LogP10.73
Rot. Bonds

About 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene

4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene (PubChem CID 72645154) has the molecular formula C40H40N6S4+2 and a molecular weight of 733.07 g/mol. Its IUPAC name is 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene.

Molecular Properties

Compound Name4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene
PubChem CID72645154
Molecular FormulaC40H40N6S4+2
Molecular Weight733.07 g/mol
Exact Mass732.22
IUPAC Name4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene
SMILESc1ccc2c(c1)SC1=Nc3sc4ccccc4[n+]3CCCCCCN3C(=Nc4sc5ccccc5[n+]4CCCCCCN12)Sc1ccccc13
InChIInChI=1S/C40H40N6S4/c1-2-14-26-44-30-18-6-10-22-34(30)48-38(44)42-40-46(32-20-8-12-24-36(32)50-40)28-16-4-3-15-27-45-31-19-7-11-23-35(31)49-39(45)41-37-43(25-13-1)29-17-5-9-21-33(29)47-37/h5-12,17-24H,1-4,13-16,25-28H2/q+2
InChIKeyQMRGFHZJNJTFDT-UHFFFAOYSA-N
XLogP10.73
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.07
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene?
The IUPAC name of 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene (CID 72645154) is 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene.
What is the SMILES notation for 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene?
The canonical SMILES for 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene is c1ccc2c(c1)SC1=Nc3sc4ccccc4[n+]3CCCCCCN3C(=Nc4sc5ccccc5[n+]4CCCCCCN12)Sc1ccccc13.
What is the InChIKey of 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene?
The InChIKey is QMRGFHZJNJTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6S4/c1-2-14-26-44-30-18-6-10-22-34(30)48-38(44)42-40-46(32-20-8-12-24-36(32)50-40)28-16-4-3-15-27-45-31-19-7-11-23-35(31)49-39(45)41-37-43(25-13-1)29-17-5-9-21-33(29)47-37/h5-12,17-24H,1-4,13-16,25-28H2/q+2.
What are the key properties of 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene?
4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene has a molecular weight of 733.07 g/mol, XLogP of 10.73, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,25,29,50-tetrathia-2,18,27,43-tetraza-11,36-diazonianonacyclo[41.7.0.03,11.05,10.018,26.019,24.028,36.030,35.044,49]pentaconta-1,3(11),5,7,9,19,21,23,26,28(36),30,32,34,44,46,48-hexadecaene is sourced from PubChem (CID 72645154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).