15-dibenzothiophen-3-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

C48H45N3O6S — CID 140920138

IUPAC15-dibenzothiophen-3-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
SMILESc1ccc2c(c1)sc1cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc12
InChIInChI=1S/C48H45N3O6S/c1-2-4-45-41(3-1)42-18-13-38(33-46(42)58-45)51-21-23-52-25-27-54-29-31-56-39-14-7-34(8-15-39)43-19-11-36-5-6-37-12-20-44(50-48(37)47(36)49-43)35-9-16-40(17-10-35)57-32-30-55-28-26-53-24-22-51/h1-20,33H,21-32H2
InChIKeyKEZPESUCYFLNJG-UHFFFAOYSA-N
MW791.97 g/mol
LogP9.83
Rot. Bonds1

About 15-dibenzothiophen-3-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-dibenzothiophen-3-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 140920138) has the molecular formula C48H45N3O6S and a molecular weight of 791.97 g/mol. Its IUPAC name is 15-dibenzothiophen-3-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-dibenzothiophen-3-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 CID140920138
Molecular FormulaC48H45N3O6S
Molecular Weight791.97 g/mol
Exact Mass791.30
IUPAC Name15-dibenzothiophen-3-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
SMILESc1ccc2c(c1)sc1cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc12
InChIInChI=1S/C48H45N3O6S/c1-2-4-45-41(3-1)42-18-13-38(33-46(42)58-45)51-21-23-52-25-27-54-29-31-56-39-14-7-34(8-15-39)43-19-11-36-5-6-37-12-20-44(50-48(37)47(36)49-43)35-9-16-40(17-10-35)57-32-30-55-28-26-53-24-22-51/h1-20,33H,21-32H2
InChIKeyKEZPESUCYFLNJG-UHFFFAOYSA-N
XLogP9.83
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.97
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 15-dibenzothiophen-3-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-dibenzothiophen-3-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-dibenzothiophen-3-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 140920138) is 15-dibenzothiophen-3-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-dibenzothiophen-3-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-dibenzothiophen-3-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 c1ccc2c(c1)sc1cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc12.
What is the InChIKey of 15-dibenzothiophen-3-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 KEZPESUCYFLNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N3O6S/c1-2-4-45-41(3-1)42-18-13-38(33-46(42)58-45)51-21-23-52-25-27-54-29-31-56-39-14-7-34(8-15-39)43-19-11-36-5-6-37-12-20-44(50-48(37)47(36)49-43)35-9-16-40(17-10-35)57-32-30-55-28-26-53-24-22-51/h1-20,33H,21-32H2.
What are the key properties of 15-dibenzothiophen-3-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-dibenzothiophen-3-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 791.97 g/mol, XLogP of 9.83, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-dibenzothiophen-3-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 140920138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).