6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione

C56H86Br2N2O2S2 — CID 133064952

IUPAC6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3c(cc2c2sc(Br)cc21)c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c1cc(Br)sc31
InChIInChI=1S/C56H86Br2N2O2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-59-49-39-51(57)63-53(49)45-38-48-46(37-47(45)55(59)61)54-50(40-52(58)64-54)60(56(48)62)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3
InChIKeyORPIKQOESGNWJV-UHFFFAOYSA-N
MW1043.26 g/mol
LogP20.07
Rot. Bonds36

About 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione

6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione (PubChem CID 133064952) has the molecular formula C56H86Br2N2O2S2 and a molecular weight of 1043.26 g/mol. Its IUPAC name is 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione.

Molecular Properties

Compound Name6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
PubChem CID133064952
Molecular FormulaC56H86Br2N2O2S2
Molecular Weight1043.26 g/mol
Exact Mass1040.45
IUPAC Name6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3c(cc2c2sc(Br)cc21)c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c1cc(Br)sc31
InChIInChI=1S/C56H86Br2N2O2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-59-49-39-51(57)63-53(49)45-38-48-46(37-47(45)55(59)61)54-50(40-52(58)64-54)60(56(48)62)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3
InChIKeyORPIKQOESGNWJV-UHFFFAOYSA-N
XLogP20.07
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.26
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione with MolForge

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Related Compounds

9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 153324554
4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
CID 102498716
16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one
CID 88564871
3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
CID 132536074
4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 67400939
2,9-bis(2-butyloctyl)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
CID 102220061
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
(9E)-4-bromo-9-[4-bromo-11-(2-decyltetradecyl)-10-oxo-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-9-ylidene]-11-(2-decyltetradecyl)-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-10-one
CID 130231486
6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
CID 102499960
10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 171455014
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
9-(2-decyltetradecyl)carbazole
CID 86094421

Frequently Asked Questions

What is the IUPAC name of 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The IUPAC name of 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione (CID 133064952) is 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione.
What is the SMILES notation for 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The canonical SMILES for 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione is CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc3c(cc2c2sc(Br)cc21)c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c1cc(Br)sc31.
What is the InChIKey of 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The InChIKey is ORPIKQOESGNWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86Br2N2O2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-59-49-39-51(57)63-53(49)45-38-48-46(37-47(45)55(59)61)54-50(40-52(58)64-54)60(56(48)62)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3.
What are the key properties of 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione has a molecular weight of 1043.26 g/mol, XLogP of 20.07, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione is sourced from PubChem (CID 133064952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).