14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene

C66H92S5 — CID 88757781

IUPAC14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene
SMILESCCCCCCCCCCCCc1cc2sc3c(c2s1)C(CCCC)(CCCC)c1ccc2c4c(ccc2c1-3)C(CCCC)(CCCC)c1c-4sc2c1sc1cc(CCCCCCCCCCCC)sc12
InChIInChI=1S/C66H92S5/c1-7-13-19-21-23-25-27-29-31-33-35-47-45-53-59(67-47)57-61(69-53)55-49-37-40-52-56(50(49)38-39-51(55)65(57,41-15-9-3)42-16-10-4)62-58(66(52,43-17-11-5)44-18-12-6)63-64(71-62)60-54(70-63)46-48(68-60)36-34-32-30-28-26-24-22-20-14-8-2/h37-40,45-46H,7-36,41-44H2,1-6H3
InChIKeySTBOUWRMKGJNQA-UHFFFAOYSA-N
MW1045.80 g/mol
LogP24.83
Rot. Bonds34

About 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene

14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene (PubChem CID 88757781) has the molecular formula C66H92S5 and a molecular weight of 1045.80 g/mol. Its IUPAC name is 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene.

Molecular Properties

Compound Name14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene
PubChem CID88757781
Molecular FormulaC66H92S5
Molecular Weight1045.80 g/mol
Exact Mass1044.58
IUPAC Name14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene
SMILESCCCCCCCCCCCCc1cc2sc3c(c2s1)C(CCCC)(CCCC)c1ccc2c4c(ccc2c1-3)C(CCCC)(CCCC)c1c-4sc2c1sc1cc(CCCCCCCCCCCC)sc12
InChIInChI=1S/C66H92S5/c1-7-13-19-21-23-25-27-29-31-33-35-47-45-53-59(67-47)57-61(69-53)55-49-37-40-52-56(50(49)38-39-51(55)65(57,41-15-9-3)42-16-10-4)62-58(66(52,43-17-11-5)44-18-12-6)63-64(71-62)60-54(70-63)46-48(68-60)36-34-32-30-28-26-24-22-20-14-8-2/h37-40,45-46H,7-36,41-44H2,1-6H3
InChIKeySTBOUWRMKGJNQA-UHFFFAOYSA-N
XLogP24.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.80
LogP ≤ 524.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene with MolForge

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Related Compounds

12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
CID 88758026
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
CID 70558560
CID 70558560
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
CID 177492412
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene
CID 129151125
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene
CID 146482181

Frequently Asked Questions

What is the IUPAC name of 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene?
The IUPAC name of 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene (CID 88757781) is 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene.
What is the SMILES notation for 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene?
The canonical SMILES for 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene is CCCCCCCCCCCCc1cc2sc3c(c2s1)C(CCCC)(CCCC)c1ccc2c4c(ccc2c1-3)C(CCCC)(CCCC)c1c-4sc2c1sc1cc(CCCCCCCCCCCC)sc12.
What is the InChIKey of 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene?
The InChIKey is STBOUWRMKGJNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H92S5/c1-7-13-19-21-23-25-27-29-31-33-35-47-45-53-59(67-47)57-61(69-53)55-49-37-40-52-56(50(49)38-39-51(55)65(57,41-15-9-3)42-16-10-4)62-58(66(52,43-17-11-5)44-18-12-6)63-64(71-62)60-54(70-63)46-48(68-60)36-34-32-30-28-26-24-22-20-14-8-2/h37-40,45-46H,7-36,41-44H2,1-6H3.
What are the key properties of 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene?
14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene has a molecular weight of 1045.80 g/mol, XLogP of 24.83, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene is sourced from PubChem (CID 88757781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).