4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile

C120H152N8O8 — CID 11040603

IUPAC4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile
SMILESCC(C)(C)c1cc2c(OCCCC#N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)C2
InChIInChI=1S/C120H152N8O8/c1-113(2,3)97-65-81-57-83-67-98(114(4,5)6)69-85(106(83)130-50-34-26-42-122)59-87-71-100(116(10,11)12)73-89(108(87)132-52-36-28-44-124)61-91-75-102(118(16,17)18)77-93(110(91)134-54-38-30-46-126)63-95-79-104(120(22,23)24)80-96(112(95)136-56-40-32-48-128)64-94-78-103(119(19,20)21)76-92(111(94)135-55-39-31-47-127)62-90-74-101(117(13,14)15)72-88(109(90)133-53-37-29-45-125)60-86-70-99(115(7,8)9)68-84(107(86)131-51-35-27-43-123)58-82(66-97)105(81)129-49-33-25-41-121/h65-80H,25-40,49-64H2,1-24H3
InChIKeyQMJJZDGXIXKQSV-UHFFFAOYSA-N
MW1834.58 g/mol
LogP28.57
Rot. Bonds32

About 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile

4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile (PubChem CID 11040603) has the molecular formula C120H152N8O8 and a molecular weight of 1834.58 g/mol. Its IUPAC name is 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile
PubChem CID11040603
Molecular FormulaC120H152N8O8
Molecular Weight1834.58 g/mol
Exact Mass1833.17
IUPAC Name4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile
SMILESCC(C)(C)c1cc2c(OCCCC#N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)C2
InChIInChI=1S/C120H152N8O8/c1-113(2,3)97-65-81-57-83-67-98(114(4,5)6)69-85(106(83)130-50-34-26-42-122)59-87-71-100(116(10,11)12)73-89(108(87)132-52-36-28-44-124)61-91-75-102(118(16,17)18)77-93(110(91)134-54-38-30-46-126)63-95-79-104(120(22,23)24)80-96(112(95)136-56-40-32-48-128)64-94-78-103(119(19,20)21)76-92(111(94)135-55-39-31-47-127)62-90-74-101(117(13,14)15)72-88(109(90)133-53-37-29-45-125)60-86-70-99(115(7,8)9)68-84(107(86)131-51-35-27-43-123)58-82(66-97)105(81)129-49-33-25-41-121/h65-80H,25-40,49-64H2,1-24H3
InChIKeyQMJJZDGXIXKQSV-UHFFFAOYSA-N
XLogP28.57
TPSA264.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.58
LogP ≤ 528.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile?
The IUPAC name of 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile (CID 11040603) is 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile.
What is the SMILES notation for 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile?
The canonical SMILES for 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile is CC(C)(C)c1cc2c(OCCCC#N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)Cc1cc(C(C)(C)C)cc(c1OCCCC#N)C2.
What is the InChIKey of 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile?
The InChIKey is QMJJZDGXIXKQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H152N8O8/c1-113(2,3)97-65-81-57-83-67-98(114(4,5)6)69-85(106(83)130-50-34-26-42-122)59-87-71-100(116(10,11)12)73-89(108(87)132-52-36-28-44-124)61-91-75-102(118(16,17)18)77-93(110(91)134-54-38-30-46-126)63-95-79-104(120(22,23)24)80-96(112(95)136-56-40-32-48-128)64-94-78-103(119(19,20)21)76-92(111(94)135-55-39-31-47-127)62-90-74-101(117(13,14)15)72-88(109(90)133-53-37-29-45-125)60-86-70-99(115(7,8)9)68-84(107(86)131-51-35-27-43-123)58-82(66-97)105(81)129-49-33-25-41-121/h65-80H,25-40,49-64H2,1-24H3.
What are the key properties of 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile?
4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile has a molecular weight of 1834.58 g/mol, XLogP of 28.57, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,11,17,23,29,35,41,47-octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile is sourced from PubChem (CID 11040603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).