(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide

C42H38Br2N4S4 — CID 53249065

IUPAC(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide
SMILESC1=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-]
InChIInChI=1S/C42H38N4S4.2BrH/c1-5-19-35-31(15-1)43-27-9-10-28-44-32-16-2-6-20-36(32)49-41(44)25-14-26-42-46(34-18-4-8-22-38(34)50-42)30-12-11-29-45-33-17-3-7-21-37(33)48-40(45)24-13-23-39(43)47-35;;/h1-8,13-26H,9-12,27-30H2;2*1H/q+2;;/p-2
InChIKeyCAQDYOKZDMFILS-UHFFFAOYSA-L
MW886.87 g/mol
LogP4.91
Rot. Bonds

About (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide

(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide (PubChem CID 53249065) has the molecular formula C42H38Br2N4S4 and a molecular weight of 886.87 g/mol. Its IUPAC name is (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide.

Molecular Properties

Compound Name(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide
PubChem CID53249065
Molecular FormulaC42H38Br2N4S4
Molecular Weight886.87 g/mol
Exact Mass884.03
IUPAC Name(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide
SMILESC1=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-]
InChIInChI=1S/C42H38N4S4.2BrH/c1-5-19-35-31(15-1)43-27-9-10-28-44-32-16-2-6-20-36(32)49-41(44)25-14-26-42-46(34-18-4-8-22-38(34)50-42)30-12-11-29-45-33-17-3-7-21-37(33)48-40(45)24-13-23-39(43)47-35;;/h1-8,13-26H,9-12,27-30H2;2*1H/q+2;;/p-2
InChIKeyCAQDYOKZDMFILS-UHFFFAOYSA-L
XLogP4.91
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500886.87
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide?
The IUPAC name of (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide (CID 53249065) is (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide.
What is the SMILES notation for (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide?
The canonical SMILES for (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide is C1=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-].
What is the InChIKey of (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide?
The InChIKey is CAQDYOKZDMFILS-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H38N4S4.2BrH/c1-5-19-35-31(15-1)43-27-9-10-28-44-32-16-2-6-20-36(32)49-41(44)25-14-26-42-46(34-18-4-8-22-38(34)50-42)30-12-11-29-45-33-17-3-7-21-37(33)48-40(45)24-13-23-39(43)47-35;;/h1-8,13-26H,9-12,27-30H2;2*1H/q+2;;/p-2.
What are the key properties of (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide?
(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide has a molecular weight of 886.87 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide is sourced from PubChem (CID 53249065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).