15-naphthalen-1-yl-3-(15-naphthalen-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

C92H88N6O12 — CID 155370383

IUPAC15-naphthalen-1-yl-3-(15-naphthalen-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
SMILESc1ccc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6c(-c7cc8ccc7-c7ccc9ccc%10ccc(nc%10c9n7)-c7ccc(cc7)OCCOCCOCCN(c7cccc9ccccc79)CCOCCOCCO8)cc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc2c1
InChIInChI=1S/C92H88N6O12/c1-2-8-73-62-74(25-14-65(73)6-1)97-38-42-99-46-50-103-54-58-108-76-28-17-68(18-29-76)85-36-23-72-21-33-81-83(64-87(96-92(81)91(72)94-85)69-19-30-77(31-20-69)109-60-56-104-51-47-100-43-39-97)82-63-78-32-34-80(82)86-37-24-71-13-12-70-22-35-84(93-89(70)90(71)95-86)67-15-26-75(27-16-67)107-59-55-105-52-48-101-44-40-98(41-45-102-49-53-106-57-61-110-78)88-11-5-9-66-7-3-4-10-79(66)88/h1-37,62-64H,38-61H2
InChIKeyHSQSLIMYGKVAHZ-UHFFFAOYSA-N
MW1469.75 g/mol
LogP17.21
Rot. Bonds3

About 15-naphthalen-1-yl-3-(15-naphthalen-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-naphthalen-1-yl-3-(15-naphthalen-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 155370383) has the molecular formula C92H88N6O12 and a molecular weight of 1469.75 g/mol. Its IUPAC name is 15-naphthalen-1-yl-3-(15-naphthalen-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 Name15-naphthalen-1-yl-3-(15-naphthalen-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 CID155370383
Molecular FormulaC92H88N6O12
Molecular Weight1469.75 g/mol
Exact Mass1468.65
IUPAC Name15-naphthalen-1-yl-3-(15-naphthalen-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
SMILESc1ccc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6c(-c7cc8ccc7-c7ccc9ccc%10ccc(nc%10c9n7)-c7ccc(cc7)OCCOCCOCCN(c7cccc9ccccc79)CCOCCOCCO8)cc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc2c1
InChIInChI=1S/C92H88N6O12/c1-2-8-73-62-74(25-14-65(73)6-1)97-38-42-99-46-50-103-54-58-108-76-28-17-68(18-29-76)85-36-23-72-21-33-81-83(64-87(96-92(81)91(72)94-85)69-19-30-77(31-20-69)109-60-56-104-51-47-100-43-39-97)82-63-78-32-34-80(82)86-37-24-71-13-12-70-22-35-84(93-89(70)90(71)95-86)67-15-26-75(27-16-67)107-59-55-105-52-48-101-44-40-98(41-45-102-49-53-106-57-61-110-78)88-11-5-9-66-7-3-4-10-79(66)88/h1-37,62-64H,38-61H2
InChIKeyHSQSLIMYGKVAHZ-UHFFFAOYSA-N
XLogP17.21
TPSA168.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.75
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 15-naphthalen-1-yl-3-(15-naphthalen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-naphthalen-1-yl-3-(15-naphthalen-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-naphthalen-1-yl-3-(15-naphthalen-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 155370383) is 15-naphthalen-1-yl-3-(15-naphthalen-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-naphthalen-1-yl-3-(15-naphthalen-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-naphthalen-1-yl-3-(15-naphthalen-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 c1ccc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6c(-c7cc8ccc7-c7ccc9ccc%10ccc(nc%10c9n7)-c7ccc(cc7)OCCOCCOCCN(c7cccc9ccccc79)CCOCCOCCO8)cc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccc2c1.
What is the InChIKey of 15-naphthalen-1-yl-3-(15-naphthalen-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 HSQSLIMYGKVAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H88N6O12/c1-2-8-73-62-74(25-14-65(73)6-1)97-38-42-99-46-50-103-54-58-108-76-28-17-68(18-29-76)85-36-23-72-21-33-81-83(64-87(96-92(81)91(72)94-85)69-19-30-77(31-20-69)109-60-56-104-51-47-100-43-39-97)82-63-78-32-34-80(82)86-37-24-71-13-12-70-22-35-84(93-89(70)90(71)95-86)67-15-26-75(27-16-67)107-59-55-105-52-48-101-44-40-98(41-45-102-49-53-106-57-61-110-78)88-11-5-9-66-7-3-4-10-79(66)88/h1-37,62-64H,38-61H2.
What are the key properties of 15-naphthalen-1-yl-3-(15-naphthalen-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-naphthalen-1-yl-3-(15-naphthalen-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 1469.75 g/mol, XLogP of 17.21, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 15-naphthalen-1-yl-3-(15-naphthalen-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 155370383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).