methane;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

C41H44N6S4+2 — CID 162252112

IUPACmethane;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
SMILESC.c1ccc2c(c1)SC1=Nc3sc4ccccc4[n+]3CCCCCCN3C(=Nc4sc5ccccc5[n+]4CCCCCCN12)Sc1ccccc13
InChIInChI=1S/C40H40N6S4.CH4/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;1H4/q+2;
InChIKeyZYCSXIODFTWQSR-UHFFFAOYSA-N
MW749.11 g/mol
LogP11.36
Rot. Bonds

About methane;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

methane;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 162252112) has the molecular formula C41H44N6S4+2 and a molecular weight of 749.11 g/mol. Its IUPAC name is methane;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 Namemethane;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 CID162252112
Molecular FormulaC41H44N6S4+2
Molecular Weight749.11 g/mol
Exact Mass748.25
IUPAC Namemethane;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
SMILESC.c1ccc2c(c1)SC1=Nc3sc4ccccc4[n+]3CCCCCCN3C(=Nc4sc5ccccc5[n+]4CCCCCCN12)Sc1ccccc13
InChIInChI=1S/C40H40N6S4.CH4/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;1H4/q+2;
InChIKeyZYCSXIODFTWQSR-UHFFFAOYSA-N
XLogP11.36
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.11
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methane;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 methane;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 methane;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 162252112) is methane;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 methane;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 methane;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 C.c1ccc2c(c1)SC1=Nc3sc4ccccc4[n+]3CCCCCCN3C(=Nc4sc5ccccc5[n+]4CCCCCCN12)Sc1ccccc13.
What is the InChIKey of methane;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 ZYCSXIODFTWQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6S4.CH4/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;1H4/q+2;.
What are the key properties of methane;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?
methane;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 749.11 g/mol, XLogP of 11.36, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 162252112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).