15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene

C49H54N2O7 — CID 134943234

IUPAC15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene
SMILESC=CCCCCCCCCOCc1cc2cc(c1)OCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCO2
InChIInChI=1S/C49H54N2O7/c1-2-3-4-5-6-7-8-9-24-54-36-37-33-44-35-45(34-37)58-32-28-53-26-30-56-43-20-14-39(15-21-43)47-23-17-41-11-10-40-16-22-46(50-48(40)49(41)51-47)38-12-18-42(19-13-38)55-29-25-52-27-31-57-44/h2,10-23,33-35H,1,3-9,24-32,36H2
InChIKeyLKJUMLPNIRWGOV-UHFFFAOYSA-N
MW782.98 g/mol
LogP10.81
Rot. Bonds11

About 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene

15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene (PubChem CID 134943234) has the molecular formula C49H54N2O7 and a molecular weight of 782.98 g/mol. Its IUPAC name is 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene.

Molecular Properties

Compound Name15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene
PubChem CID134943234
Molecular FormulaC49H54N2O7
Molecular Weight782.98 g/mol
Exact Mass782.39
IUPAC Name15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene
SMILESC=CCCCCCCCCOCc1cc2cc(c1)OCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCO2
InChIInChI=1S/C49H54N2O7/c1-2-3-4-5-6-7-8-9-24-54-36-37-33-44-35-45(34-37)58-32-28-53-26-30-56-43-20-14-39(15-21-43)47-23-17-41-11-10-40-16-22-46(50-48(40)49(41)51-47)38-12-18-42(19-13-38)55-29-25-52-27-31-57-44/h2,10-23,33-35H,1,3-9,24-32,36H2
InChIKeyLKJUMLPNIRWGOV-UHFFFAOYSA-N
XLogP10.81
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.98
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene with MolForge

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Related Compounds

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[2-[9-[2,6-Bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
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2,9-Bis[(4-methoxyphenyl)methyl]-1,10-phenanthroline
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Frequently Asked Questions

What is the IUPAC name of 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene?
The IUPAC name of 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene (CID 134943234) is 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene.
What is the SMILES notation for 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene?
The canonical SMILES for 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene is C=CCCCCCCCCOCc1cc2cc(c1)OCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCO2.
What is the InChIKey of 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene?
The InChIKey is LKJUMLPNIRWGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2O7/c1-2-3-4-5-6-7-8-9-24-54-36-37-33-44-35-45(34-37)58-32-28-53-26-30-56-43-20-14-39(15-21-43)47-23-17-41-11-10-40-16-22-46(50-48(40)49(41)51-47)38-12-18-42(19-13-38)55-29-25-52-27-31-57-44/h2,10-23,33-35H,1,3-9,24-32,36H2.
What are the key properties of 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene?
15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene has a molecular weight of 782.98 g/mol, XLogP of 10.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene is sourced from PubChem (CID 134943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).