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)-15-(3-triphenylen-2-ylpropyl)-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

C111H102N6O12 — CID 155370387

IUPAC3-(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)-15-(3-triphenylen-2-ylpropyl)-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
SMILESc1ccc2c(c1)c1ccccc1c1cc(CCCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4-c4cc5nc6c4ccc4ccc(nc46)-c4ccc(cc4)OCCOCCOCCN(c4ccc6c7ccccc7c7ccccc7c6c4)CCOCCOCCOc4ccc-5cc4)OCCOCCOCC3)ccc21
InChIInChI=1S/C111H102N6O12/c1-3-15-92-88(11-1)90-13-5-7-17-94(90)100-72-76(19-40-96(92)100)10-9-47-116-48-52-118-56-60-122-64-68-126-84-33-22-77(23-34-84)104-44-29-80-20-21-81-31-46-106(114-109(81)108(80)112-104)98-43-39-87(129-71-67-125-61-57-119-53-49-116)74-102(98)103-75-107-79-26-37-86(38-27-79)128-70-66-124-63-59-121-55-51-117(83-32-42-97-93-16-4-2-12-89(93)91-14-6-8-18-95(91)101(97)73-83)50-54-120-58-62-123-65-69-127-85-35-24-78(25-36-85)105-45-30-82-28-41-99(103)111(115-107)110(82)113-105/h1-8,11-46,72-75H,9-10,47-71H2
InChIKeyONVYASGLAKKUDV-UHFFFAOYSA-N
MW1712.07 g/mol
LogP22.25
Rot. Bonds6

About 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)-15-(3-triphenylen-2-ylpropyl)-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

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)-15-(3-triphenylen-2-ylpropyl)-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 155370387) has the molecular formula C111H102N6O12 and a molecular weight of 1712.07 g/mol. Its IUPAC name is 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)-15-(3-triphenylen-2-ylpropyl)-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 Name3-(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)-15-(3-triphenylen-2-ylpropyl)-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 CID155370387
Molecular FormulaC111H102N6O12
Molecular Weight1712.07 g/mol
Exact Mass1710.76
IUPAC Name3-(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)-15-(3-triphenylen-2-ylpropyl)-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
SMILESc1ccc2c(c1)c1ccccc1c1cc(CCCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4-c4cc5nc6c4ccc4ccc(nc46)-c4ccc(cc4)OCCOCCOCCN(c4ccc6c7ccccc7c7ccccc7c6c4)CCOCCOCCOc4ccc-5cc4)OCCOCCOCC3)ccc21
InChIInChI=1S/C111H102N6O12/c1-3-15-92-88(11-1)90-13-5-7-17-94(90)100-72-76(19-40-96(92)100)10-9-47-116-48-52-118-56-60-122-64-68-126-84-33-22-77(23-34-84)104-44-29-80-20-21-81-31-46-106(114-109(81)108(80)112-104)98-43-39-87(129-71-67-125-61-57-119-53-49-116)74-102(98)103-75-107-79-26-37-86(38-27-79)128-70-66-124-63-59-121-55-51-117(83-32-42-97-93-16-4-2-12-89(93)91-14-6-8-18-95(91)101(97)73-83)50-54-120-58-62-123-65-69-127-85-35-24-78(25-36-85)105-45-30-82-28-41-99(103)111(115-107)110(82)113-105/h1-8,11-46,72-75H,9-10,47-71H2
InChIKeyONVYASGLAKKUDV-UHFFFAOYSA-N
XLogP22.25
TPSA168.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001712.07
LogP ≤ 522.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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)-15-(3-triphenylen-2-ylpropyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-15-(3-triphenylen-2-ylpropyl)-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 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)-15-(3-triphenylen-2-ylpropyl)-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 155370387) is 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)-15-(3-triphenylen-2-ylpropyl)-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 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)-15-(3-triphenylen-2-ylpropyl)-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 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)-15-(3-triphenylen-2-ylpropyl)-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)c1ccccc1c1cc(CCCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4-c4cc5nc6c4ccc4ccc(nc46)-c4ccc(cc4)OCCOCCOCCN(c4ccc6c7ccccc7c7ccccc7c6c4)CCOCCOCCOc4ccc-5cc4)OCCOCCOCC3)ccc21.
What is the InChIKey of 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)-15-(3-triphenylen-2-ylpropyl)-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 ONVYASGLAKKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H102N6O12/c1-3-15-92-88(11-1)90-13-5-7-17-94(90)100-72-76(19-40-96(92)100)10-9-47-116-48-52-118-56-60-122-64-68-126-84-33-22-77(23-34-84)104-44-29-80-20-21-81-31-46-106(114-109(81)108(80)112-104)98-43-39-87(129-71-67-125-61-57-119-53-49-116)74-102(98)103-75-107-79-26-37-86(38-27-79)128-70-66-124-63-59-121-55-51-117(83-32-42-97-93-16-4-2-12-89(93)91-14-6-8-18-95(91)101(97)73-83)50-54-120-58-62-123-65-69-127-85-35-24-78(25-36-85)105-45-30-82-28-41-99(103)111(115-107)110(82)113-105/h1-8,11-46,72-75H,9-10,47-71H2.
What are the key properties of 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)-15-(3-triphenylen-2-ylpropyl)-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?
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)-15-(3-triphenylen-2-ylpropyl)-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 1712.07 g/mol, XLogP of 22.25, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-15-(3-triphenylen-2-ylpropyl)-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 155370387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).