(1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide

C46H46Br2N4S4 — CID 54583697

IUPAC(1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide
SMILESC1=C2\Sc3ccccc3N2CCCCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-]
InChIInChI=1S/C46H46N4S4.2BrH/c1-2-14-32-48-36-20-6-10-24-40(36)52-44(48)28-18-30-46-50(38-22-8-12-26-42(38)54-46)34-16-4-3-15-33-49-37-21-7-11-25-41(37)53-45(49)29-17-27-43-47(31-13-1)35-19-5-9-23-39(35)51-43;;/h5-12,17-30H,1-4,13-16,31-34H2;2*1H/q+2;;/p-2
InChIKeyUYTDSKJLWIZYPT-UHFFFAOYSA-L
MW942.98 g/mol
LogP6.47
Rot. Bonds

About (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide

(1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide (PubChem CID 54583697) has the molecular formula C46H46Br2N4S4 and a molecular weight of 942.98 g/mol. Its IUPAC name is (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide.

Molecular Properties

Compound Name(1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide
PubChem CID54583697
Molecular FormulaC46H46Br2N4S4
Molecular Weight942.98 g/mol
Exact Mass940.10
IUPAC Name(1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide
SMILESC1=C2\Sc3ccccc3N2CCCCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-]
InChIInChI=1S/C46H46N4S4.2BrH/c1-2-14-32-48-36-20-6-10-24-40(36)52-44(48)28-18-30-46-50(38-22-8-12-26-42(38)54-46)34-16-4-3-15-33-49-37-21-7-11-25-41(37)53-45(49)29-17-27-43-47(31-13-1)35-19-5-9-23-39(35)51-43;;/h5-12,17-30H,1-4,13-16,31-34H2;2*1H/q+2;;/p-2
InChIKeyUYTDSKJLWIZYPT-UHFFFAOYSA-L
XLogP6.47
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.98
LogP ≤ 56.47
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,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide?
The IUPAC name of (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide (CID 54583697) is (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide.
What is the SMILES notation for (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide?
The canonical SMILES for (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide is C1=C2\Sc3ccccc3N2CCCCCC[n+]2c(sc3ccccc32)/C=C/C=C2\Sc3ccccc3N2CCCCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-].
What is the InChIKey of (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide?
The InChIKey is UYTDSKJLWIZYPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H46N4S4.2BrH/c1-2-14-32-48-36-20-6-10-24-40(36)52-44(48)28-18-30-46-50(38-22-8-12-26-42(38)54-46)34-16-4-3-15-33-49-37-21-7-11-25-41(37)53-45(49)29-17-27-43-47(31-13-1)35-19-5-9-23-39(35)51-43;;/h5-12,17-30H,1-4,13-16,31-34H2;2*1H/q+2;;/p-2.
What are the key properties of (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide?
(1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide has a molecular weight of 942.98 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide is sourced from PubChem (CID 54583697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).