15-(4,6-diphenyl-1,3,5-triazin-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

C51H48N6O6 — CID 140920191

IUPAC15-(4,6-diphenyl-1,3,5-triazin-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)n2)cc1
InChIInChI=1S/C51H48N6O6/c1-3-7-41(8-4-1)49-54-50(42-9-5-2-6-10-42)56-51(55-49)57-25-27-58-29-31-60-33-35-62-43-19-13-37(14-20-43)45-23-17-39-11-12-40-18-24-46(53-48(40)47(39)52-45)38-15-21-44(22-16-38)63-36-34-61-32-30-59-28-26-57/h1-24H,25-36H2
InChIKeyOKUZFFLYLHWQDV-UHFFFAOYSA-N
MW840.98 g/mol
LogP8.98
Rot. Bonds3

About 15-(4,6-diphenyl-1,3,5-triazin-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-(4,6-diphenyl-1,3,5-triazin-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 140920191) has the molecular formula C51H48N6O6 and a molecular weight of 840.98 g/mol. Its IUPAC name is 15-(4,6-diphenyl-1,3,5-triazin-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-(4,6-diphenyl-1,3,5-triazin-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 CID140920191
Molecular FormulaC51H48N6O6
Molecular Weight840.98 g/mol
Exact Mass840.36
IUPAC Name15-(4,6-diphenyl-1,3,5-triazin-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)n2)cc1
InChIInChI=1S/C51H48N6O6/c1-3-7-41(8-4-1)49-54-50(42-9-5-2-6-10-42)56-51(55-49)57-25-27-58-29-31-60-33-35-62-43-19-13-37(14-20-43)45-23-17-39-11-12-40-18-24-46(53-48(40)47(39)52-45)38-15-21-44(22-16-38)63-36-34-61-32-30-59-28-26-57/h1-24H,25-36H2
InChIKeyOKUZFFLYLHWQDV-UHFFFAOYSA-N
XLogP8.98
TPSA123.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.98
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 15-(4,6-diphenyl-1,3,5-triazin-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-(4,6-diphenyl-1,3,5-triazin-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-(4,6-diphenyl-1,3,5-triazin-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 140920191) is 15-(4,6-diphenyl-1,3,5-triazin-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-(4,6-diphenyl-1,3,5-triazin-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-(4,6-diphenyl-1,3,5-triazin-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 c1ccc(-c2nc(-c3ccccc3)nc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)n2)cc1.
What is the InChIKey of 15-(4,6-diphenyl-1,3,5-triazin-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 OKUZFFLYLHWQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N6O6/c1-3-7-41(8-4-1)49-54-50(42-9-5-2-6-10-42)56-51(55-49)57-25-27-58-29-31-60-33-35-62-43-19-13-37(14-20-43)45-23-17-39-11-12-40-18-24-46(53-48(40)47(39)52-45)38-15-21-44(22-16-38)63-36-34-61-32-30-59-28-26-57/h1-24H,25-36H2.
What are the key properties of 15-(4,6-diphenyl-1,3,5-triazin-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-(4,6-diphenyl-1,3,5-triazin-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 840.98 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4,6-diphenyl-1,3,5-triazin-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 140920191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).