(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene

C44H42N4S4+2 — CID 54581735

IUPAC(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene
SMILESC1=C2\Sc3ccccc3N2CCCCCN2/C(=C/C=C/c3sc4ccccc4[n+]3CCCCC[n+]3c(sc4ccccc43)/C=C/1)Sc1ccccc12
InChIInChI=1S/C44H42N4S4/c1-11-29-45-33-17-3-7-21-37(33)49-41(45)25-15-27-43-47(35-19-5-9-23-39(35)51-43)31-13-2-14-32-48-36-20-6-10-24-40(36)52-44(48)28-16-26-42-46(30-12-1)34-18-4-8-22-38(34)50-42/h3-10,15-28H,1-2,11-14,29-32H2/q+2
InChIKeyYJMDHYKUCSPHIQ-UHFFFAOYSA-N
MW755.12 g/mol
LogP11.68
Rot. Bonds

About (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene

(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene (PubChem CID 54581735) has the molecular formula C44H42N4S4+2 and a molecular weight of 755.12 g/mol. Its IUPAC name is (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene.

Molecular Properties

Compound Name(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene
PubChem CID54581735
Molecular FormulaC44H42N4S4+2
Molecular Weight755.12 g/mol
Exact Mass754.23
IUPAC Name(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene
SMILESC1=C2\Sc3ccccc3N2CCCCCN2/C(=C/C=C/c3sc4ccccc4[n+]3CCCCC[n+]3c(sc4ccccc43)/C=C/1)Sc1ccccc12
InChIInChI=1S/C44H42N4S4/c1-11-29-45-33-17-3-7-21-37(33)49-41(45)25-15-27-43-47(35-19-5-9-23-39(35)51-43)31-13-2-14-32-48-36-20-6-10-24-40(36)52-44(48)28-16-26-42-46(30-12-1)34-18-4-8-22-38(34)50-42/h3-10,15-28H,1-2,11-14,29-32H2/q+2
InChIKeyYJMDHYKUCSPHIQ-UHFFFAOYSA-N
XLogP11.68
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.12
LogP ≤ 511.68
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,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene?
The IUPAC name of (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene (CID 54581735) is (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene.
What is the SMILES notation for (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene?
The canonical SMILES for (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene is C1=C2\Sc3ccccc3N2CCCCCN2/C(=C/C=C/c3sc4ccccc4[n+]3CCCCC[n+]3c(sc4ccccc43)/C=C/1)Sc1ccccc12.
What is the InChIKey of (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene?
The InChIKey is YJMDHYKUCSPHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4S4/c1-11-29-45-33-17-3-7-21-37(33)49-41(45)25-15-27-43-47(35-19-5-9-23-39(35)51-43)31-13-2-14-32-48-36-20-6-10-24-40(36)52-44(48)28-16-26-42-46(30-12-1)34-18-4-8-22-38(34)50-42/h3-10,15-28H,1-2,11-14,29-32H2/q+2.
What are the key properties of (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene?
(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene has a molecular weight of 755.12 g/mol, XLogP of 11.68, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene is sourced from PubChem (CID 54581735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).