15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene

C102H92N6O12S — CID 155370398

About 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene

15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene (PubChem CID 155370398) has the molecular formula C102H92N6O12S and a molecular weight of 1625.95 g/mol. Its IUPAC name is 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene.

Molecular Properties

• Compound Name: 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
• PubChem CID: 155370398
• Molecular Formula: C102H92N6O12S
• Molecular Weight: 1625.95 g/mol
• Exact Mass: 1624.65
• IUPAC Name: 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
• SMILES: c1ccc2c(c1)sc1c(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4-c4cc5nc6c4ccc4ccc(nc46)-c4ccc(cc4)OCCOCCOCCN(c4ccc6c7ccccc7c7ccccc7c6c4)CCOCCOCCOc4ccc-5cc4)OCCOCCOCC3)cccc12
• InChI: InChI=1S/C102H92N6O12S/c1-2-10-82-80(8-1)81-9-3-4-11-83(81)89-66-75(28-37-84(82)89)107-42-46-109-50-54-113-58-62-118-77-31-20-70(21-32-77)93-40-26-74-24-36-87-91(68-95(106-101(87)100(74)104-93)71-22-33-78(34-23-71)119-64-60-114-55-51-110-47-43-107)90-67-79-35-38-85(90)94-41-27-73-17-16-72-25-39-92(103-98(72)99(73)105-94)69-18-29-76(30-19-69)117-63-59-115-56-52-111-48-44-108(45-49-112-53-57-116-61-65-120-79)96-14-7-13-88-86-12-5-6-15-97(86)121-102(88)96/h1-41,66-68H,42-65H2
• InChIKey: DOQNRCZDMFEBEK-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 168.80 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.95
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?

The IUPAC name of 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene (CID 155370398) is 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene.

What is the SMILES notation for 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?

The canonical SMILES for 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene is c1ccc2c(c1)sc1c(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4-c4cc5nc6c4ccc4ccc(nc46)-c4ccc(cc4)OCCOCCOCCN(c4ccc6c7ccccc7c7ccccc7c6c4)CCOCCOCCOc4ccc-5cc4)OCCOCCOCC3)cccc12.

What is the InChIKey of 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?

The InChIKey is DOQNRCZDMFEBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H92N6O12S/c1-2-10-82-80(8-1)81-9-3-4-11-83(81)89-66-75(28-37-84(82)89)107-42-46-109-50-54-113-58-62-118-77-31-20-70(21-32-77)93-40-26-74-24-36-87-91(68-95(106-101(87)100(74)104-93)71-22-33-78(34-23-71)119-64-60-114-55-51-110-47-43-107)90-67-79-35-38-85(90)94-41-27-73-17-16-72-25-39-92(103-98(72)99(73)105-94)69-18-29-76(30-19-69)117-63-59-115-56-52-111-48-44-108(45-49-112-53-57-116-61-65-120-79)96-14-7-13-88-86-12-5-6-15-97(86)121-102(88)96/h1-41,66-68H,42-65H2.

What are the key properties of 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?

15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene has a molecular weight of 1625.95 g/mol, XLogP of 20.73, 3 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 15-dibenzothiophen-4-yl-3-(15-triphenylen-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-tridecaen-31-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),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene is sourced from PubChem (CID 155370398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).