3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

C54H79N5S4 — CID 154701238

IUPAC3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
SMILESCCCCCCc1csc2c1sc1c3c4nn(CC(CC)CCCC)nc4c4c5sc6c(CCCCCC)csc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
InChIInChI=1S/C54H79N5S4/c1-9-17-22-24-29-39-34-60-53-47-51(62-49(39)53)41-43-44(56-59(55-43)33-38(16-8)28-21-13-5)42-46(45(41)57(47)31-36(14-6)26-19-11-3)58(32-37(15-7)27-20-12-4)48-52(42)63-50-40(35-61-54(48)50)30-25-23-18-10-2/h34-38H,9-33H2,1-8H3
InChIKeyAOJWUHXPPZGLDV-UHFFFAOYSA-N
MW926.53 g/mol
LogP19.09
Rot. Bonds28

About 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (PubChem CID 154701238) has the molecular formula C54H79N5S4 and a molecular weight of 926.53 g/mol. Its IUPAC name is 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.

Molecular Properties

Compound Name3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
PubChem CID154701238
Molecular FormulaC54H79N5S4
Molecular Weight926.53 g/mol
Exact Mass925.52
IUPAC Name3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
SMILESCCCCCCc1csc2c1sc1c3c4nn(CC(CC)CCCC)nc4c4c5sc6c(CCCCCC)csc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
InChIInChI=1S/C54H79N5S4/c1-9-17-22-24-29-39-34-60-53-47-51(62-49(39)53)41-43-44(56-59(55-43)33-38(16-8)28-21-13-5)42-46(45(41)57(47)31-36(14-6)26-19-11-3)58(32-37(15-7)27-20-12-4)48-52(42)63-50-40(35-61-54(48)50)30-25-23-18-10-2/h34-38H,9-33H2,1-8H3
InChIKeyAOJWUHXPPZGLDV-UHFFFAOYSA-N
XLogP19.09
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.53
LogP ≤ 519.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene with MolForge

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Related Compounds

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8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 102469841
4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
2,8-bis(5-bromo-4-methylthiophen-2-yl)-11-(2-ethylhexyl)-5λ4-thia-4,6,10,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 170258852
16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione
CID 132503065
2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
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6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene
CID 176591771
2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 167611831
4-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-8-(2-ethylhexyl)-12-methyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
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CID 68543875
CID 68543875
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Frequently Asked Questions

What is the IUPAC name of 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
The IUPAC name of 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (CID 154701238) is 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.
What is the SMILES notation for 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
The canonical SMILES for 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is CCCCCCc1csc2c1sc1c3c4nn(CC(CC)CCCC)nc4c4c5sc6c(CCCCCC)csc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21.
What is the InChIKey of 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
The InChIKey is AOJWUHXPPZGLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H79N5S4/c1-9-17-22-24-29-39-34-60-53-47-51(62-49(39)53)41-43-44(56-59(55-43)33-38(16-8)28-21-13-5)42-46(45(41)57(47)31-36(14-6)26-19-11-3)58(32-37(15-7)27-20-12-4)48-52(42)63-50-40(35-61-54(48)50)30-25-23-18-10-2/h34-38H,9-33H2,1-8H3.
What are the key properties of 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene has a molecular weight of 926.53 g/mol, XLogP of 19.09, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is sourced from PubChem (CID 154701238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).