4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile

C90H114N6O6 — CID 10898566

IUPAC4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]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)C2
InChIInChI=1S/C90H114N6O6/c1-85(2,3)73-49-61-43-63-51-74(86(4,5)6)53-65(80(63)98-38-26-20-32-92)45-67-55-76(88(10,11)12)57-69(82(67)100-40-28-22-34-94)47-71-59-78(90(16,17)18)60-72(84(71)102-42-30-24-36-96)48-70-58-77(89(13,14)15)56-68(83(70)101-41-29-23-35-95)46-66-54-75(87(7,8)9)52-64(81(66)99-39-27-21-33-93)44-62(50-73)79(61)97-37-25-19-31-91/h49-60H,19-30,37-48H2,1-18H3
InChIKeyXEXAOBAHBTTXFL-UHFFFAOYSA-N
MW1375.94 g/mol
LogP21.43
Rot. Bonds24

About 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile

4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile (PubChem CID 10898566) has the molecular formula C90H114N6O6 and a molecular weight of 1375.94 g/mol. Its IUPAC name is 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile
PubChem CID10898566
Molecular FormulaC90H114N6O6
Molecular Weight1375.94 g/mol
Exact Mass1374.88
IUPAC Name4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]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)C2
InChIInChI=1S/C90H114N6O6/c1-85(2,3)73-49-61-43-63-51-74(86(4,5)6)53-65(80(63)98-38-26-20-32-92)45-67-55-76(88(10,11)12)57-69(82(67)100-40-28-22-34-94)47-71-59-78(90(16,17)18)60-72(84(71)102-42-30-24-36-96)48-70-58-77(89(13,14)15)56-68(83(70)101-41-29-23-35-95)46-66-54-75(87(7,8)9)52-64(81(66)99-39-27-21-33-93)44-62(50-73)79(61)97-37-25-19-31-91/h49-60H,19-30,37-48H2,1-18H3
InChIKeyXEXAOBAHBTTXFL-UHFFFAOYSA-N
XLogP21.43
TPSA198.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.94
LogP ≤ 521.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile?
The IUPAC name of 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile (CID 10898566) is 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile.
What is the SMILES notation for 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile?
The canonical SMILES for 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]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)C2.
What is the InChIKey of 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile?
The InChIKey is XEXAOBAHBTTXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H114N6O6/c1-85(2,3)73-49-61-43-63-51-74(86(4,5)6)53-65(80(63)98-38-26-20-32-92)45-67-55-76(88(10,11)12)57-69(82(67)100-40-28-22-34-94)47-71-59-78(90(16,17)18)60-72(84(71)102-42-30-24-36-96)48-70-58-77(89(13,14)15)56-68(83(70)101-41-29-23-35-95)46-66-54-75(87(7,8)9)52-64(81(66)99-39-27-21-33-93)44-62(50-73)79(61)97-37-25-19-31-91/h49-60H,19-30,37-48H2,1-18H3.
What are the key properties of 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile?
4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile has a molecular weight of 1375.94 g/mol, XLogP of 21.43, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-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-octadecaenyl]oxy]butanenitrile is sourced from PubChem (CID 10898566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).