15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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

C72H59N3O6S — CID 140920159

About 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 140920159) has the molecular formula C72H59N3O6S and a molecular weight of 1094.35 g/mol. Its IUPAC name is 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 Name: 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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: 140920159
• Molecular Formula: C72H59N3O6S
• Molecular Weight: 1094.35 g/mol
• Exact Mass: 1093.41
• IUPAC Name: 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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
• SMILES: c1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2sc3c(N4CCOCCOCCOc5ccc(cc5)-c5ccc6ccc7ccc(nc7c6n5)-c5ccc(cc5)OCCOCCOCC4)cccc3c2c1
• InChI: InChI=1S/C72H59N3O6S/c1-2-9-60-58(7-1)59-8-3-4-10-61(59)65-47-54(25-32-62(60)65)48-15-17-49(18-16-48)57-11-5-12-63-64-13-6-14-68(72(64)82-71(57)63)75-35-37-76-39-41-78-43-45-80-55-28-21-50(22-29-55)66-33-26-52-19-20-53-27-34-67(74-70(53)69(52)73-66)51-23-30-56(31-24-51)81-46-44-79-42-40-77-38-36-75/h1-34,47H,35-46H2
• InChIKey: MYJNUTXHOKMTOP-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 84.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.35
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 140920159) is 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 c1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2sc3c(N4CCOCCOCCOc5ccc(cc5)-c5ccc6ccc7ccc(nc7c6n5)-c5ccc(cc5)OCCOCCOCC4)cccc3c2c1.

What is the InChIKey of 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 MYJNUTXHOKMTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H59N3O6S/c1-2-9-60-58(7-1)59-8-3-4-10-61(59)65-47-54(25-32-62(60)65)48-15-17-49(18-16-48)57-11-5-12-63-64-13-6-14-68(72(64)82-71(57)63)75-35-37-76-39-41-78-43-45-80-55-28-21-50(22-29-55)66-33-26-52-19-20-53-27-34-67(74-70(53)69(52)73-66)51-23-30-56(31-24-51)81-46-44-79-42-40-77-38-36-75/h1-34,47H,35-46H2.

What are the key properties of 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 1094.35 g/mol, XLogP of 16.62, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 140920159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).