36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene

C66H39N3O2 — CID 171402746

IUPAC36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene
SMILESc1cc2cc(c1)CCc1cc(c3c4c5c(ncc4n4c6cnc7oc8cc9c(cc8c7c6c1c34)C1c3ccccc3C9c3ccccc31)oc1cc3c(cc15)C1c4ccccc4C3c3ccccc31)CC2
InChIInChI=1S/C66H39N3O2/c1-5-16-40-36(12-1)56-37-13-2-6-17-41(37)58(40)46-28-52-48(26-44(46)56)60-62-50(30-67-65(60)70-52)69-51-31-68-66-61(63(51)55-35-23-21-33-11-9-10-32(24-33)20-22-34(25-35)54(62)64(55)69)49-27-45-47(29-53(49)71-66)59-42-18-7-3-14-38(42)57(45)39-15-4-8-19-43(39)59/h1-19,24-31,56-59H,20-23H2
InChIKeyLRCZKHWVBPFLKY-UHFFFAOYSA-N
MW906.06 g/mol
LogP15.28
Rot. Bonds

About 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene

36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene (PubChem CID 171402746) has the molecular formula C66H39N3O2 and a molecular weight of 906.06 g/mol. Its IUPAC name is 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene.

Molecular Properties

Compound Name36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene
PubChem CID171402746
Molecular FormulaC66H39N3O2
Molecular Weight906.06 g/mol
Exact Mass905.30
IUPAC Name36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene
SMILESc1cc2cc(c1)CCc1cc(c3c4c5c(ncc4n4c6cnc7oc8cc9c(cc8c7c6c1c34)C1c3ccccc3C9c3ccccc31)oc1cc3c(cc15)C1c4ccccc4C3c3ccccc31)CC2
InChIInChI=1S/C66H39N3O2/c1-5-16-40-36(12-1)56-37-13-2-6-17-41(37)58(40)46-28-52-48(26-44(46)56)60-62-50(30-67-65(60)70-52)69-51-31-68-66-61(63(51)55-35-23-21-33-11-9-10-32(24-33)20-22-34(25-35)54(62)64(55)69)49-27-45-47(29-53(49)71-66)59-42-18-7-3-14-38(42)57(45)39-15-4-8-19-43(39)59/h1-19,24-31,56-59H,20-23H2
InChIKeyLRCZKHWVBPFLKY-UHFFFAOYSA-N
XLogP15.28
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.06
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene with MolForge

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Related Compounds

1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene
CID 164527842
31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
CID 164529071
6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one
CID 167124952
12-tert-butyl-14-phenyl-9,41,51-trioxa-43,46,49-triazaicosacyclo[53.6.6.17,46.125,29.02,54.04,52.05,50.06,47.08,16.010,15.019,45.020,42.021,40.023,38.024,30.030,37.031,36.056,61.062,67.018,68]nonahexaconta-2(54),3,5,7(68),8(16),10,12,14,17,19,21,23(38),25(69),26,28,31,33,35,39,42,44,47,49,52,56,58,60,62,64,66-triacontaene
CID 164527921
CID 164528882
CID 164528882
28-azatetradecacyclo[30.6.6.26,9.220,23.15,28.02,31.04,29.07,16.08,13.018,27.019,24.033,38.039,44.017,45]nonatetraconta-2(31),3,5,7(16),8,10,12,17(45),18(27),19(24),25,29,33,35,37,39,41,43-octadecaene-25-carbonitrile
CID 164528606
ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene
CID 164528429
6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene
CID 176770610
25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile
CID 167115286
17-dibenzofuran-3-yl-1,4-diazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20(32),21(29),30-nonaene
CID 171402894
6,29-ditert-butyl-12,15,35,38-tetrazahexadecacyclo[38.6.6.217,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54]hexapentaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51-tetracosaene
CID 169156510
16,18-di(dibenzofuran-1-yl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15(33),16,18,20,29,31-nonaene
CID 171402800

Frequently Asked Questions

What is the IUPAC name of 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene?
The IUPAC name of 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene (CID 171402746) is 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene.
What is the SMILES notation for 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene?
The canonical SMILES for 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene is c1cc2cc(c1)CCc1cc(c3c4c5c(ncc4n4c6cnc7oc8cc9c(cc8c7c6c1c34)C1c3ccccc3C9c3ccccc31)oc1cc3c(cc15)C1c4ccccc4C3c3ccccc31)CC2.
What is the InChIKey of 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene?
The InChIKey is LRCZKHWVBPFLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3O2/c1-5-16-40-36(12-1)56-37-13-2-6-17-41(37)58(40)46-28-52-48(26-44(46)56)60-62-50(30-67-65(60)70-52)69-51-31-68-66-61(63(51)55-35-23-21-33-11-9-10-32(24-33)20-22-34(25-35)54(62)64(55)69)49-27-45-47(29-53(49)71-66)59-42-18-7-3-14-38(42)57(45)39-15-4-8-19-43(39)59/h1-19,24-31,56-59H,20-23H2.
What are the key properties of 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene?
36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene has a molecular weight of 906.06 g/mol, XLogP of 15.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene is sourced from PubChem (CID 171402746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).