15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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]

C127H108N6O12S — CID 155370409

IUPAC15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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]
SMILESc1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2sc3c(N4CCOCCOCCOc5ccc(cc5)-c5ccc6ccc7ccc(nc7c6n5)C5(c6ccc(cc6)OCCOCCOCCN(c6ccc7c8ccccc8c8ccccc8c7c6)CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc5nc8c7n6)c5ccc(cc5)OCCOCCOCC4)cccc3c2c1
InChIInChI=1S/C127H108N6O12S/c1-3-15-106-102(11-1)104-13-5-7-17-108(104)114-83-93(35-53-110(106)114)85-23-25-86(26-24-85)101-19-9-20-112-113-21-10-22-118(126(113)146-125(101)112)133-61-65-136-69-73-140-76-80-143-98-47-33-88(34-48-98)117-56-37-90-28-30-92-39-58-120(131-124(92)122(90)129-117)127(95-42-51-100(52-43-95)145-82-78-141-74-70-137-66-62-133)94-40-49-99(50-41-94)144-81-77-139-72-68-135-64-60-132(96-44-54-111-107-16-4-2-12-103(107)105-14-6-8-18-109(105)115(111)84-96)59-63-134-67-71-138-75-79-142-97-45-31-87(32-46-97)116-55-36-89-27-29-91-38-57-119(127)130-123(91)121(89)128-116/h1-58,83-84H,59-82H2
InChIKeyINUGMEVZZSDBHA-UHFFFAOYSA-N
MW1942.36 g/mol
LogP26.91
Rot. Bonds4

About 15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 155370409) has the molecular formula C127H108N6O12S and a molecular weight of 1942.36 g/mol. Its IUPAC name is 15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 CID155370409
Molecular FormulaC127H108N6O12S
Molecular Weight1942.36 g/mol
Exact Mass1940.77
IUPAC Name15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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]
SMILESc1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2sc3c(N4CCOCCOCCOc5ccc(cc5)-c5ccc6ccc7ccc(nc7c6n5)C5(c6ccc(cc6)OCCOCCOCCN(c6ccc7c8ccccc8c8ccccc8c7c6)CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc5nc8c7n6)c5ccc(cc5)OCCOCCOCC4)cccc3c2c1
InChIInChI=1S/C127H108N6O12S/c1-3-15-106-102(11-1)104-13-5-7-17-108(104)114-83-93(35-53-110(106)114)85-23-25-86(26-24-85)101-19-9-20-112-113-21-10-22-118(126(113)146-125(101)112)133-61-65-136-69-73-140-76-80-143-98-47-33-88(34-48-98)117-56-37-90-28-30-92-39-58-120(131-124(92)122(90)129-117)127(95-42-51-100(52-43-95)145-82-78-141-74-70-137-66-62-133)94-40-49-99(50-41-94)144-81-77-139-72-68-135-64-60-132(96-44-54-111-107-16-4-2-12-103(107)105-14-6-8-18-109(105)115(111)84-96)59-63-134-67-71-138-75-79-142-97-45-31-87(32-46-97)116-55-36-89-27-29-91-38-57-119(127)130-123(91)121(89)128-116/h1-58,83-84H,59-82H2
InChIKeyINUGMEVZZSDBHA-UHFFFAOYSA-N
XLogP26.91
TPSA168.80 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001942.36
LogP ≤ 526.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 155370409) is 15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 c1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2sc3c(N4CCOCCOCCOc5ccc(cc5)-c5ccc6ccc7ccc(nc7c6n5)C5(c6ccc(cc6)OCCOCCOCCN(c6ccc7c8ccccc8c8ccccc8c7c6)CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc5nc8c7n6)c5ccc(cc5)OCCOCCOCC4)cccc3c2c1.
What is the InChIKey of 15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 INUGMEVZZSDBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H108N6O12S/c1-3-15-106-102(11-1)104-13-5-7-17-108(104)114-83-93(35-53-110(106)114)85-23-25-86(26-24-85)101-19-9-20-112-113-21-10-22-118(126(113)146-125(101)112)133-61-65-136-69-73-140-76-80-143-98-47-33-88(34-48-98)117-56-37-90-28-30-92-39-58-120(131-124(92)122(90)129-117)127(95-42-51-100(52-43-95)145-82-78-141-74-70-137-66-62-133)94-40-49-99(50-41-94)144-81-77-139-72-68-135-64-60-132(96-44-54-111-107-16-4-2-12-103(107)105-14-6-8-18-109(105)115(111)84-96)59-63-134-67-71-138-75-79-142-97-45-31-87(32-46-97)116-55-36-89-27-29-91-38-57-119(127)130-123(91)121(89)128-116/h1-58,83-84H,59-82H2.
What are the key properties of 15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 1942.36 g/mol, XLogP of 26.91, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 15-triphenylen-2-yl-15'-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-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 155370409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).