(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

C64H100Br2N2O2S4 — CID 130231486

IUPAC(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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3c2sc2cc(Br)sc32)c2sc3cc(Br)sc3c21
InChIInChI=1S/C64H100Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)47-67-57-59-51(45-53(65)73-59)71-61(57)55(63(67)69)56-62-58(60-52(72-62)46-54(66)74-60)68(64(56)70)48-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-46,49-50H,5-44,47-48H2,1-4H3/b56-55+
InChIKeyQUFYJXBNNQUQIL-WCNVQLFYSA-N
MW1217.59 g/mol
LogP24.28
Rot. Bonds44

About (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

(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 (PubChem CID 130231486) has the molecular formula C64H100Br2N2O2S4 and a molecular weight of 1217.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130231486
Molecular FormulaC64H100Br2N2O2S4
Molecular Weight1217.59 g/mol
Exact Mass1214.50
IUPAC Name(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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3c2sc2cc(Br)sc32)c2sc3cc(Br)sc3c21
InChIInChI=1S/C64H100Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)47-67-57-59-51(45-53(65)73-59)71-61(57)55(63(67)69)56-62-58(60-52(72-62)46-54(66)74-60)68(64(56)70)48-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-46,49-50H,5-44,47-48H2,1-4H3/b56-55+
InChIKeyQUFYJXBNNQUQIL-WCNVQLFYSA-N
XLogP24.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.59
LogP ≤ 524.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one
CID 134164025
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
(6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one
CID 162717852
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
1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione
CID 118625918
4-[10-[10-[2,5-bis(2-hexyldecyl)-3,6-dioxo-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrol-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-bis(2-hexyldecyl)-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426815
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
1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118457101
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
CID 140963245

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3c2sc2cc(Br)sc32)c2sc3cc(Br)sc3c21.
What is the InChIKey of (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?
The InChIKey is QUFYJXBNNQUQIL-WCNVQLFYSA-N. The full InChI is InChI=1S/C64H100Br2N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)47-67-57-59-51(45-53(65)73-59)71-61(57)55(63(67)69)56-62-58(60-52(72-62)46-54(66)74-60)68(64(56)70)48-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-46,49-50H,5-44,47-48H2,1-4H3/b56-55+.
What are the key properties of (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?
(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 has a molecular weight of 1217.59 g/mol, XLogP of 24.28, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130231486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).