4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile

C54H74N14O — CID 11803936

IUPAC4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile
SMILESCCCCCCCCCCCCN1N/C2=N/C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\C1=N2)c1cc(OCCCCCCCC)ccc15)N(CCCCCCCCCCCC)N4)c1cc(C#N)c(C#N)cc13
InChIInChI=1S/C54H74N14O/c1-4-7-10-13-16-18-20-22-24-27-32-67-53-61-47-43-31-30-42(69-34-29-26-15-12-9-6-3)37-46(43)50(57-47)62-54-64-52(66-68(54)33-28-25-23-21-19-17-14-11-8-5-2)60-49-45-36-41(39-56)40(38-55)35-44(45)48(58-49)59-51(63-53)65-67/h30-31,35-37H,4-29,32-34H2,1-3H3,(H2,57,58,59,60,61,62,63,64,65,66)
InChIKeyWGHDLIAUBLIGKO-UHFFFAOYSA-N
MW935.28 g/mol
LogP11.80
Rot. Bonds30

About 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile

4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile (PubChem CID 11803936) has the molecular formula C54H74N14O and a molecular weight of 935.28 g/mol. Its IUPAC name is 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile.

Molecular Properties

Compound Name4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile
PubChem CID11803936
Molecular FormulaC54H74N14O
Molecular Weight935.28 g/mol
Exact Mass934.62
IUPAC Name4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile
SMILESCCCCCCCCCCCCN1N/C2=N/C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\C1=N2)c1cc(OCCCCCCCC)ccc15)N(CCCCCCCCCCCC)N4)c1cc(C#N)c(C#N)cc13
InChIInChI=1S/C54H74N14O/c1-4-7-10-13-16-18-20-22-24-27-32-67-53-61-47-43-31-30-42(69-34-29-26-15-12-9-6-3)37-46(43)50(57-47)62-54-64-52(66-68(54)33-28-25-23-21-19-17-14-11-8-5-2)60-49-45-36-41(39-56)40(38-55)35-44(45)48(58-49)59-51(63-53)65-67/h30-31,35-37H,4-29,32-34H2,1-3H3,(H2,57,58,59,60,61,62,63,64,65,66)
InChIKeyWGHDLIAUBLIGKO-UHFFFAOYSA-N
XLogP11.80
TPSA186.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.28
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile?
The IUPAC name of 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile (CID 11803936) is 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile.
What is the SMILES notation for 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile?
The canonical SMILES for 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile is CCCCCCCCCCCCN1N/C2=N/C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\C1=N2)c1cc(OCCCCCCCC)ccc15)N(CCCCCCCCCCCC)N4)c1cc(C#N)c(C#N)cc13.
What is the InChIKey of 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile?
The InChIKey is WGHDLIAUBLIGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N14O/c1-4-7-10-13-16-18-20-22-24-27-32-67-53-61-47-43-31-30-42(69-34-29-26-15-12-9-6-3)37-46(43)50(57-47)62-54-64-52(66-68(54)33-28-25-23-21-19-17-14-11-8-5-2)60-49-45-36-41(39-56)40(38-55)35-44(45)48(58-49)59-51(63-53)65-67/h30-31,35-37H,4-29,32-34H2,1-3H3,(H2,57,58,59,60,61,62,63,64,65,66).
What are the key properties of 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile?
4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile has a molecular weight of 935.28 g/mol, XLogP of 11.80, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-didodecyl-25-octoxy-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,6(32),7,9(14),10,12,15(31),16,20(30),21,23(28),24,26-tetradecaene-11,12-dicarbonitrile is sourced from PubChem (CID 11803936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).