15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]

C100H93N9O12S — CID 155370406

IUPAC15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)C4(c5ccc(cc5)OCCOCCOCC3)c3ccc(cc3)OCCOCCOCCN(c3cccc5c3sc3ccccc35)CCOCCOCCOc3ccc(cc3)-c3ccc5ccc6ccc4nc6c5n3)n2)cc1
InChIInChI=1S/C100H93N9O12S/c1-3-10-76(11-4-1)97-105-98(77-12-5-2-6-13-77)107-99(106-97)109-48-52-112-56-60-116-63-67-119-81-36-24-71(25-37-81)87-43-27-73-19-21-75-29-45-91(104-95(75)93(73)102-87)100(79-32-40-83(41-33-79)121-69-65-117-61-57-113-53-49-109)78-30-38-82(39-31-78)120-68-64-115-59-55-111-51-47-108(88-16-9-15-85-84-14-7-8-17-89(84)122-96(85)88)46-50-110-54-58-114-62-66-118-80-34-22-70(23-35-80)86-42-26-72-18-20-74-28-44-90(100)103-94(74)92(72)101-86/h1-45H,46-69H2
InChIKeyZSCOUMTWICUVLG-UHFFFAOYSA-N
MW1644.96 g/mol
LogP18.17
Rot. Bonds4

About 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]

15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene] (PubChem CID 155370406) has the molecular formula C100H93N9O12S and a molecular weight of 1644.96 g/mol. Its IUPAC name is 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene].

Molecular Properties

Compound Name15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]
PubChem CID155370406
Molecular FormulaC100H93N9O12S
Molecular Weight1644.96 g/mol
Exact Mass1643.67
IUPAC Name15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)C4(c5ccc(cc5)OCCOCCOCC3)c3ccc(cc3)OCCOCCOCCN(c3cccc5c3sc3ccccc35)CCOCCOCCOc3ccc(cc3)-c3ccc5ccc6ccc4nc6c5n3)n2)cc1
InChIInChI=1S/C100H93N9O12S/c1-3-10-76(11-4-1)97-105-98(77-12-5-2-6-13-77)107-99(106-97)109-48-52-112-56-60-116-63-67-119-81-36-24-71(25-37-81)87-43-27-73-19-21-75-29-45-91(104-95(75)93(73)102-87)100(79-32-40-83(41-33-79)121-69-65-117-61-57-113-53-49-109)78-30-38-82(39-31-78)120-68-64-115-59-55-111-51-47-108(88-16-9-15-85-84-14-7-8-17-89(84)122-96(85)88)46-50-110-54-58-114-62-66-118-80-34-22-70(23-35-80)86-42-26-72-18-20-74-28-44-90(100)103-94(74)92(72)101-86/h1-45H,46-69H2
InChIKeyZSCOUMTWICUVLG-UHFFFAOYSA-N
XLogP18.17
TPSA207.47 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.96
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]?
The IUPAC name of 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene] (CID 155370406) is 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene].
What is the SMILES notation for 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]?
The canonical SMILES for 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene] is c1ccc(-c2nc(-c3ccccc3)nc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)C4(c5ccc(cc5)OCCOCCOCC3)c3ccc(cc3)OCCOCCOCCN(c3cccc5c3sc3ccccc35)CCOCCOCCOc3ccc(cc3)-c3ccc5ccc6ccc4nc6c5n3)n2)cc1.
What is the InChIKey of 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]?
The InChIKey is ZSCOUMTWICUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H93N9O12S/c1-3-10-76(11-4-1)97-105-98(77-12-5-2-6-13-77)107-99(106-97)109-48-52-112-56-60-116-63-67-119-81-36-24-71(25-37-81)87-43-27-73-19-21-75-29-45-91(104-95(75)93(73)102-87)100(79-32-40-83(41-33-79)121-69-65-117-61-57-113-53-49-109)78-30-38-82(39-31-78)120-68-64-115-59-55-111-51-47-108(88-16-9-15-85-84-14-7-8-17-89(84)122-96(85)88)46-50-110-54-58-114-62-66-118-80-34-22-70(23-35-80)86-42-26-72-18-20-74-28-44-90(100)103-94(74)92(72)101-86/h1-45H,46-69H2.
What are the key properties of 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene]?
15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene] has a molecular weight of 1644.96 g/mol, XLogP of 18.17, 4 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 15-dibenzothiophen-4-yl-15'-(4,6-diphenyl-1,3,5-triazin-2-yl)-29,29'-spirobi[6,9,12,18,21,24-hexaoxa-15,39,42-triazahexacyclo[28.8.4.22,5.225,28.033,41.036,40]hexatetraconta-1(39),2(46),3,5(45),25(44),26,28(43),30(42),31,33(41),34,36(40),37-tridecaene] is sourced from PubChem (CID 155370406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).