5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene

C84H120O12 — CID 13496654

IUPAC5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
SMILESCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)C2
InChIInChI=1S/C84H120O12/c1-79(2,3)67-43-55-37-57-45-68(80(4,5)6)47-59(74(57)92-32-26-86-20)39-61-49-70(82(10,11)12)51-63(76(61)94-34-28-88-22)41-65-53-72(84(16,17)18)54-66(78(65)96-36-30-90-24)42-64-52-71(83(13,14)15)50-62(77(64)95-35-29-89-23)40-60-48-69(81(7,8)9)46-58(75(60)93-33-27-87-21)38-56(44-67)73(55)91-31-25-85-19/h43-54H,25-42H2,1-24H3
InChIKeyZAIJCZMTQNVKLJ-UHFFFAOYSA-N
MW1321.87 g/mol
LogP17.48
Rot. Bonds24

About 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene

5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene (PubChem CID 13496654) has the molecular formula C84H120O12 and a molecular weight of 1321.87 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene.

Molecular Properties

Compound Name5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
PubChem CID13496654
Molecular FormulaC84H120O12
Molecular Weight1321.87 g/mol
Exact Mass1320.88
IUPAC Name5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
SMILESCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)C2
InChIInChI=1S/C84H120O12/c1-79(2,3)67-43-55-37-57-45-68(80(4,5)6)47-59(74(57)92-32-26-86-20)39-61-49-70(82(10,11)12)51-63(76(61)94-34-28-88-22)41-65-53-72(84(16,17)18)54-66(78(65)96-36-30-90-24)42-64-52-71(83(13,14)15)50-62(77(64)95-35-29-89-23)40-60-48-69(81(7,8)9)46-58(75(60)93-33-27-87-21)38-56(44-67)73(55)91-31-25-85-19/h43-54H,25-42H2,1-24H3
InChIKeyZAIJCZMTQNVKLJ-UHFFFAOYSA-N
XLogP17.48
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.87
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
The IUPAC name of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene (CID 13496654) is 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene.
What is the SMILES notation for 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
The canonical SMILES for 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene is COCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOC)C2.
What is the InChIKey of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
The InChIKey is ZAIJCZMTQNVKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H120O12/c1-79(2,3)67-43-55-37-57-45-68(80(4,5)6)47-59(74(57)92-32-26-86-20)39-61-49-70(82(10,11)12)51-63(76(61)94-34-28-88-22)41-65-53-72(84(16,17)18)54-66(78(65)96-36-30-90-24)42-64-52-71(83(13,14)15)50-62(77(64)95-35-29-89-23)40-60-48-69(81(7,8)9)46-58(75(60)93-33-27-87-21)38-56(44-67)73(55)91-31-25-85-19/h43-54H,25-42H2,1-24H3.
What are the key properties of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene has a molecular weight of 1321.87 g/mol, XLogP of 17.48, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene is sourced from PubChem (CID 13496654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).