(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

C42H38N4S4+2 — CID 53249066

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
SMILESC1=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/1
InChIInChI=1S/C42H38N4S4/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/q+2
InChIKeyJYQGMRAJVSAKLX-UHFFFAOYSA-N
MW727.06 g/mol
LogP10.90
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

(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 (PubChem CID 53249066) has the molecular formula C42H38N4S4+2 and a molecular weight of 727.06 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.

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
PubChem CID53249066
Molecular FormulaC42H38N4S4+2
Molecular Weight727.06 g/mol
Exact Mass726.20
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
SMILESC1=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/1
InChIInChI=1S/C42H38N4S4/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/q+2
InChIKeyJYQGMRAJVSAKLX-UHFFFAOYSA-N
XLogP10.90
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.06
LogP ≤ 510.90
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 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?
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 (CID 53249066) 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.
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?
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 is C1=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCC[n+]2c(sc3ccccc32)/C=C/1.
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?
The InChIKey is JYQGMRAJVSAKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4S4/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/q+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?
(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 has a molecular weight of 727.06 g/mol, XLogP of 10.90, 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 is sourced from PubChem (CID 53249066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).