15-(9,9-dimethylfluoren-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

C51H51N3O6 — CID 140920144

IUPAC15-(9,9-dimethylfluoren-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
SMILESCC1(C)c2ccccc2-c2ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)cc21
InChIInChI=1S/C51H51N3O6/c1-51(2)45-6-4-3-5-43(45)44-20-15-40(35-46(44)51)54-23-25-55-27-29-57-31-33-59-41-16-9-36(10-17-41)47-21-13-38-7-8-39-14-22-48(53-50(39)49(38)52-47)37-11-18-42(19-12-37)60-34-32-58-30-28-56-26-24-54/h3-22,35H,23-34H2,1-2H3
InChIKeyYTVTVONLCITUAL-UHFFFAOYSA-N
MW801.98 g/mol
LogP9.77
Rot. Bonds1

About 15-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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 140920144) has the molecular formula C51H51N3O6 and a molecular weight of 801.98 g/mol. Its IUPAC name is 15-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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 CID140920144
Molecular FormulaC51H51N3O6
Molecular Weight801.98 g/mol
Exact Mass801.38
IUPAC Name15-(9,9-dimethylfluoren-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
SMILESCC1(C)c2ccccc2-c2ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)cc21
InChIInChI=1S/C51H51N3O6/c1-51(2)45-6-4-3-5-43(45)44-20-15-40(35-46(44)51)54-23-25-55-27-29-57-31-33-59-41-16-9-36(10-17-41)47-21-13-38-7-8-39-14-22-48(53-50(39)49(38)52-47)37-11-18-42(19-12-37)60-34-32-58-30-28-56-26-24-54/h3-22,35H,23-34H2,1-2H3
InChIKeyYTVTVONLCITUAL-UHFFFAOYSA-N
XLogP9.77
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.98
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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 140920144) is 15-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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 CC1(C)c2ccccc2-c2ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)cc21.
What is the InChIKey of 15-(9,9-dimethylfluoren-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 YTVTVONLCITUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N3O6/c1-51(2)45-6-4-3-5-43(45)44-20-15-40(35-46(44)51)54-23-25-55-27-29-57-31-33-59-41-16-9-36(10-17-41)47-21-13-38-7-8-39-14-22-48(53-50(39)49(38)52-47)37-11-18-42(19-12-37)60-34-32-58-30-28-56-26-24-54/h3-22,35H,23-34H2,1-2H3.
What are the key properties of 15-(9,9-dimethylfluoren-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-(9,9-dimethylfluoren-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 801.98 g/mol, XLogP of 9.77, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(9,9-dimethylfluoren-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 140920144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).