15-[6-(3-phenylphenyl)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

C60H53N3O6S — CID 140920139

IUPAC15-[6-(3-phenylphenyl)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
SMILESc1ccc(-c2cccc(-c3cccc4c3sc3cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)ccc34)c2)cc1
InChIInChI=1S/C60H53N3O6S/c1-2-6-42(7-3-1)47-8-4-9-48(40-47)52-10-5-11-54-53-25-20-49(41-57(53)70-60(52)54)63-28-30-64-32-34-66-36-38-68-50-21-14-43(15-22-50)55-26-18-45-12-13-46-19-27-56(62-59(46)58(45)61-55)44-16-23-51(24-17-44)69-39-37-67-35-33-65-31-29-63/h1-27,40-41H,28-39H2
InChIKeyAIWXTBOVLMGAFE-UHFFFAOYSA-N
MW944.17 g/mol
LogP13.16
Rot. Bonds3

About 15-[6-(3-phenylphenyl)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-[6-(3-phenylphenyl)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 140920139) has the molecular formula C60H53N3O6S and a molecular weight of 944.17 g/mol. Its IUPAC name is 15-[6-(3-phenylphenyl)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-[6-(3-phenylphenyl)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 CID140920139
Molecular FormulaC60H53N3O6S
Molecular Weight944.17 g/mol
Exact Mass943.37
IUPAC Name15-[6-(3-phenylphenyl)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
SMILESc1ccc(-c2cccc(-c3cccc4c3sc3cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)ccc34)c2)cc1
InChIInChI=1S/C60H53N3O6S/c1-2-6-42(7-3-1)47-8-4-9-48(40-47)52-10-5-11-54-53-25-20-49(41-57(53)70-60(52)54)63-28-30-64-32-34-66-36-38-68-50-21-14-43(15-22-50)55-26-18-45-12-13-46-19-27-56(62-59(46)58(45)61-55)44-16-23-51(24-17-44)69-39-37-67-35-33-65-31-29-63/h1-27,40-41H,28-39H2
InChIKeyAIWXTBOVLMGAFE-UHFFFAOYSA-N
XLogP13.16
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.17
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 15-[6-(3-phenylphenyl)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-[6-(3-phenylphenyl)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-[6-(3-phenylphenyl)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 140920139) is 15-[6-(3-phenylphenyl)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-[6-(3-phenylphenyl)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-[6-(3-phenylphenyl)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 c1ccc(-c2cccc(-c3cccc4c3sc3cc(N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)ccc34)c2)cc1.
What is the InChIKey of 15-[6-(3-phenylphenyl)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 AIWXTBOVLMGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53N3O6S/c1-2-6-42(7-3-1)47-8-4-9-48(40-47)52-10-5-11-54-53-25-20-49(41-57(53)70-60(52)54)63-28-30-64-32-34-66-36-38-68-50-21-14-43(15-22-50)55-26-18-45-12-13-46-19-27-56(62-59(46)58(45)61-55)44-16-23-51(24-17-44)69-39-37-67-35-33-65-31-29-63/h1-27,40-41H,28-39H2.
What are the key properties of 15-[6-(3-phenylphenyl)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-[6-(3-phenylphenyl)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 944.17 g/mol, XLogP of 13.16, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[6-(3-phenylphenyl)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 140920139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).