14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene

C87H120O8 — CID 102423543

IUPAC14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2ccc(-c4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)cc2-3)C(CCCCCC)(CCCCCC)c2ccccc2-1
InChIInChI=1S/C87H120O8/c1-7-13-19-31-47-85(48-32-20-14-8-2)72-39-27-25-37-69(72)80-82(85)79-70-38-26-28-40-73(70)86(49-33-21-15-9-3,50-34-22-16-10-4)83(79)81-71-65-67(43-45-74(71)87(84(80)81,51-35-23-17-11-5)52-36-24-18-12-6)68-44-46-77-78(66-68)95-64-60-91-56-55-89-58-62-93-76-42-30-29-41-75(76)92-61-57-88-53-54-90-59-63-94-77/h25-30,37-46,65-66H,7-24,31-36,47-64H2,1-6H3
InChIKeyCDEYPBFIBUTXOS-UHFFFAOYSA-N
MW1293.91 g/mol
LogP23.27
Rot. Bonds31

About 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene

14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene (PubChem CID 102423543) has the molecular formula C87H120O8 and a molecular weight of 1293.91 g/mol. Its IUPAC name is 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene.

Molecular Properties

Compound Name14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
PubChem CID102423543
Molecular FormulaC87H120O8
Molecular Weight1293.91 g/mol
Exact Mass1292.90
IUPAC Name14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2ccc(-c4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)cc2-3)C(CCCCCC)(CCCCCC)c2ccccc2-1
InChIInChI=1S/C87H120O8/c1-7-13-19-31-47-85(48-32-20-14-8-2)72-39-27-25-37-69(72)80-82(85)79-70-38-26-28-40-73(70)86(49-33-21-15-9-3,50-34-22-16-10-4)83(79)81-71-65-67(43-45-74(71)87(84(80)81,51-35-23-17-11-5)52-36-24-18-12-6)68-44-46-77-78(66-68)95-64-60-91-56-55-89-58-62-93-76-42-30-29-41-75(76)92-61-57-88-53-54-90-59-63-94-77/h25-30,37-46,65-66H,7-24,31-36,47-64H2,1-6H3
InChIKeyCDEYPBFIBUTXOS-UHFFFAOYSA-N
XLogP23.27
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.91
LogP ≤ 523.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene with MolForge

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Related Compounds

9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 102513210
9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 102513212
8,8,17,17,26,26,38,38,47,47,56,56,68,68,77,77,86,86-octadecahexylpentacosacyclo[60.28.0.02,31.03,29.05,27.06,25.07,15.09,14.016,24.018,23.032,61.033,59.035,57.036,55.037,45.039,44.046,54.048,53.063,89.065,87.066,85.067,75.069,74.076,84.078,83]nonaconta-1,3,5(27),6,9,11,13,15,18,20,22,24,28,31,33,35(57),36,39,41,43,45,48,50,52,54,58,61,63,65(87),66,69,71,73,75,78,80,82,84,88-nonatriacontaene
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14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
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CID 101073015
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
3-[15,24-bis[9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
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CID 102042336

Frequently Asked Questions

What is the IUPAC name of 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
The IUPAC name of 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene (CID 102423543) is 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene.
What is the SMILES notation for 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
The canonical SMILES for 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene is CCCCCCC1(CCCCCC)c2ccccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2ccc(-c4ccc5c(c4)OCCOCCOCCOc4ccccc4OCCOCCOCCO5)cc2-3)C(CCCCCC)(CCCCCC)c2ccccc2-1.
What is the InChIKey of 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
The InChIKey is CDEYPBFIBUTXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H120O8/c1-7-13-19-31-47-85(48-32-20-14-8-2)72-39-27-25-37-69(72)80-82(85)79-70-38-26-28-40-73(70)86(49-33-21-15-9-3,50-34-22-16-10-4)83(79)81-71-65-67(43-45-74(71)87(84(80)81,51-35-23-17-11-5)52-36-24-18-12-6)68-44-46-77-78(66-68)95-64-60-91-56-55-89-58-62-93-76-42-30-29-41-75(76)92-61-57-88-53-54-90-59-63-94-77/h25-30,37-46,65-66H,7-24,31-36,47-64H2,1-6H3.
What are the key properties of 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene?
14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene has a molecular weight of 1293.91 g/mol, XLogP of 23.27, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene is sourced from PubChem (CID 102423543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).