(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide

C50H54Br2N4S4 — CID 54582721

IUPAC(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide
SMILESC1=C2\Sc3ccccc3N2CCCCCCCC[n+]2c(sc3ccccc32)/C=C/C=C2/Sc3ccccc3N2CCCCCCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-]
InChIInChI=1S/C50H54N4S4.2BrH/c1-2-6-18-36-52-40-24-10-14-28-44(40)56-48(52)32-22-34-50-54(42-26-12-16-30-46(42)58-50)38-20-8-4-3-7-19-37-53-41-25-11-15-29-45(41)57-49(53)33-21-31-47-51(35-17-5-1)39-23-9-13-27-43(39)55-47;;/h9-16,21-34H,1-8,17-20,35-38H2;2*1H/q+2;;/p-2
InChIKeySRPCNXVYMWNPSP-UHFFFAOYSA-L
MW999.09 g/mol
LogP8.03
Rot. Bonds

About (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide

(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide (PubChem CID 54582721) has the molecular formula C50H54Br2N4S4 and a molecular weight of 999.09 g/mol. Its IUPAC name is (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide.

Molecular Properties

Compound Name(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide
PubChem CID54582721
Molecular FormulaC50H54Br2N4S4
Molecular Weight999.09 g/mol
Exact Mass996.16
IUPAC Name(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide
SMILESC1=C2\Sc3ccccc3N2CCCCCCCC[n+]2c(sc3ccccc32)/C=C/C=C2/Sc3ccccc3N2CCCCCCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-]
InChIInChI=1S/C50H54N4S4.2BrH/c1-2-6-18-36-52-40-24-10-14-28-44(40)56-48(52)32-22-34-50-54(42-26-12-16-30-46(42)58-50)38-20-8-4-3-7-19-37-53-41-25-11-15-29-45(41)57-49(53)33-21-31-47-51(35-17-5-1)39-23-9-13-27-43(39)55-47;;/h9-16,21-34H,1-8,17-20,35-38H2;2*1H/q+2;;/p-2
InChIKeySRPCNXVYMWNPSP-UHFFFAOYSA-L
XLogP8.03
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.09
LogP ≤ 58.03
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,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide?
The IUPAC name of (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide (CID 54582721) is (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide.
What is the SMILES notation for (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide?
The canonical SMILES for (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide is C1=C2\Sc3ccccc3N2CCCCCCCC[n+]2c(sc3ccccc32)/C=C/C=C2/Sc3ccccc3N2CCCCCCCC[n+]2c(sc3ccccc32)/C=C/1.[Br-].[Br-].
What is the InChIKey of (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide?
The InChIKey is SRPCNXVYMWNPSP-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H54N4S4.2BrH/c1-2-6-18-36-52-40-24-10-14-28-44(40)56-48(52)32-22-34-50-54(42-26-12-16-30-46(42)58-50)38-20-8-4-3-7-19-37-53-41-25-11-15-29-45(41)57-49(53)33-21-31-47-51(35-17-5-1)39-23-9-13-27-43(39)55-47;;/h9-16,21-34H,1-8,17-20,35-38H2;2*1H/q+2;;/p-2.
What are the key properties of (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide?
(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide has a molecular weight of 999.09 g/mol, XLogP of 8.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide is sourced from PubChem (CID 54582721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).