bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)

C166H246N2O14 — CID 139092439

IUPACbis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)
SMILESCC#N.CC#N.CC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2.CC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2
InChIInChI=1S/2C81H120O7.2C2H3N/c2*1-52(2)28-24-32-84-72-56-36-57-42-67(78(12,13)14)44-59(73(57)85-33-25-29-53(3)4)38-61-46-69(80(18,19)20)48-63(75(61)87-35-27-31-55(7)8)40-65-50-70(81(21,22)23)49-64(76(65)88-51-71(82)83)39-62-47-68(79(15,16)17)45-60(74(62)86-34-26-30-54(5)6)37-58(72)43-66(41-56)77(9,10)11;2*1-2-3/h2*41-50,52-55H,24-40,51H2,1-23H3,(H,82,83);2*1H3
InChIKeyNTAGPDZEZAPEDP-UHFFFAOYSA-N
MW2493.79 g/mol
LogP43.39
Rot. Bonds46

About bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)

bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid) (PubChem CID 139092439) has the molecular formula C166H246N2O14 and a molecular weight of 2493.79 g/mol. Its IUPAC name is bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid).

Molecular Properties

Compound Namebis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)
PubChem CID139092439
Molecular FormulaC166H246N2O14
Molecular Weight2493.79 g/mol
Exact Mass2491.86
IUPAC Namebis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)
SMILESCC#N.CC#N.CC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2.CC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2
InChIInChI=1S/2C81H120O7.2C2H3N/c2*1-52(2)28-24-32-84-72-56-36-57-42-67(78(12,13)14)44-59(73(57)85-33-25-29-53(3)4)38-61-46-69(80(18,19)20)48-63(75(61)87-35-27-31-55(7)8)40-65-50-70(81(21,22)23)49-64(76(65)88-51-71(82)83)39-62-47-68(79(15,16)17)45-60(74(62)86-34-26-30-54(5)6)37-58(72)43-66(41-56)77(9,10)11;2*1-2-3/h2*41-50,52-55H,24-40,51H2,1-23H3,(H,82,83);2*1H3
InChIKeyNTAGPDZEZAPEDP-UHFFFAOYSA-N
XLogP43.39
TPSA214.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002493.79
LogP ≤ 543.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)?
The IUPAC name of bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid) (CID 139092439) is bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid).
What is the SMILES notation for bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)?
The canonical SMILES for bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid) is CC#N.CC#N.CC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2.CC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2.
What is the InChIKey of bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)?
The InChIKey is NTAGPDZEZAPEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C81H120O7.2C2H3N/c2*1-52(2)28-24-32-84-72-56-36-57-42-67(78(12,13)14)44-59(73(57)85-33-25-29-53(3)4)38-61-46-69(80(18,19)20)48-63(75(61)87-35-27-31-55(7)8)40-65-50-70(81(21,22)23)49-64(76(65)88-51-71(82)83)39-62-47-68(79(15,16)17)45-60(74(62)86-34-26-30-54(5)6)37-58(72)43-66(41-56)77(9,10)11;2*1-2-3/h2*41-50,52-55H,24-40,51H2,1-23H3,(H,82,83);2*1H3.
What are the key properties of bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid)?
bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid) has a molecular weight of 2493.79 g/mol, XLogP of 43.39, 46 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetic acid) is sourced from PubChem (CID 139092439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).