15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

C46H45N3O6 — CID 140920184

IUPAC15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILESc1ccc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc2c1
InChIInChI=1S/C46H45N3O6/c1-2-4-39-33-40(14-7-34(39)3-1)49-21-23-50-25-27-52-29-31-54-41-15-8-35(9-16-41)43-19-12-37-5-6-38-13-20-44(48-46(38)45(37)47-43)36-10-17-42(18-11-36)55-32-30-53-28-26-51-24-22-49/h1-20,33H,21-32H2
InChIKeyHPRYKGLKGSPGGC-UHFFFAOYSA-N
MW735.88 g/mol
LogP8.61
Rot. Bonds1

About 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (PubChem CID 140920184) has the molecular formula C46H45N3O6 and a molecular weight of 735.88 g/mol. Its IUPAC name is 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.

Molecular Properties

Compound Name15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
PubChem CID140920184
Molecular FormulaC46H45N3O6
Molecular Weight735.88 g/mol
Exact Mass735.33
IUPAC Name15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILESc1ccc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc2c1
InChIInChI=1S/C46H45N3O6/c1-2-4-39-33-40(14-7-34(39)3-1)49-21-23-50-25-27-52-29-31-54-41-15-8-35(9-16-41)43-19-12-37-5-6-38-13-20-44(48-46(38)45(37)47-43)36-10-17-42(18-11-36)55-32-30-53-28-26-51-24-22-49/h1-20,33H,21-32H2
InChIKeyHPRYKGLKGSPGGC-UHFFFAOYSA-N
XLogP8.61
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The IUPAC name of 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (CID 140920184) is 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.
What is the SMILES notation for 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The canonical SMILES for 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is c1ccc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc2c1.
What is the InChIKey of 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The InChIKey is HPRYKGLKGSPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N3O6/c1-2-4-39-33-40(14-7-34(39)3-1)49-21-23-50-25-27-52-29-31-54-41-15-8-35(9-16-41)43-19-12-37-5-6-38-13-20-44(48-46(38)45(37)47-43)36-10-17-42(18-11-36)55-32-30-53-28-26-51-24-22-49/h1-20,33H,21-32H2.
What are the key properties of 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene has a molecular weight of 735.88 g/mol, XLogP of 8.61, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-naphthalen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is sourced from PubChem (CID 140920184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).