12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene

C40H20N2O — CID 162480187

IUPAC12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene
SMILESc1ccc2c(c1)cc1c3cc4c5cccc6c7ccccc7n(c4cc3n3c4ccc7c8ccccc8oc7c4c2c13)c65
InChIInChI=1S/C40H20N2O/c1-2-9-22-21(8-1)18-30-29-19-28-26-13-7-12-25-23-10-3-5-14-31(23)41(38(25)26)33(28)20-34(29)42-32-17-16-27-24-11-4-6-15-35(24)43-40(27)37(32)36(22)39(30)42/h1-20H
InChIKeyOZTXOUYOIRHOPJ-UHFFFAOYSA-N
MW544.61 g/mol
LogP11.04
Rot. Bonds

About 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene

12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene (PubChem CID 162480187) has the molecular formula C40H20N2O and a molecular weight of 544.61 g/mol. Its IUPAC name is 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene.

Molecular Properties

Compound Name12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene
PubChem CID162480187
Molecular FormulaC40H20N2O
Molecular Weight544.61 g/mol
Exact Mass544.16
IUPAC Name12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene
SMILESc1ccc2c(c1)cc1c3cc4c5cccc6c7ccccc7n(c4cc3n3c4ccc7c8ccccc8oc7c4c2c13)c65
InChIInChI=1S/C40H20N2O/c1-2-9-22-21(8-1)18-30-29-19-28-26-13-7-12-25-23-10-3-5-14-31(23)41(38(25)26)33(28)20-34(29)42-32-17-16-27-24-11-4-6-15-35(24)43-40(27)37(32)36(22)39(30)42/h1-20H
InChIKeyOZTXOUYOIRHOPJ-UHFFFAOYSA-N
XLogP11.04
TPSA21.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene with MolForge

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Related Compounds

31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene
CID 162480295
20-oxa-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,27.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),18,21,23,25,27-tetradecaene
CID 146376253
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.030,35.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29(38),30,32,34,36-nonadecaene
CID 163772543
9,31-di(dibenzofuran-4-yl)-5,9,27,31-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;15,37-di(dibenzofuran-4-yl)-5,15,27,37-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9,11,13,16,19(46),20,22,25,28(40),29,31,33,35,38,41(45),42-henicosaene;1,7,28,34-tetrazaheptadecacyclo[30.22.1.15,21.17,14.134,41.02,31.04,29.06,19.08,13.022,27.033,46.035,40.048,55.049,54.018,58.028,57.045,56]octapentaconta-2(31),3,5(57),6(19),8,10,12,14(58),15,17,20,22,24,26,29,32(55),33(46),35,37,39,41(56),42,44,47,49,51,53-heptacosaene;1,18,28,45-tetrazaheptadecacyclo[30.22.1.15,21.17,11.134,38.02,31.04,29.06,19.012,17.022,27.033,46.039,44.048,55.049,54.018,58.028,57.045,56]octapentaconta-2(31),3,5(57),6(19),7,9,11(58),12,14,16,20,22,24,26,29,32(55),33(46),34,36,38(56),39,41,43,47,49,51,53-heptacosaene;5,14,32,41-tetrazaheptadecacyclo[30.22.1.15,12.114,21.141,48.02,31.04,29.06,11.013,26.015,20.033,38.039,55.040,53.042,47.025,57.028,58.052,56]octapentaconta-1(55),2,4(29),6,8,10,12,15,17,19,21(57),22,24,26,28(58),30,33,35,37,39,42,44,46,48(56),49,51,53-heptacosaene;5,25,32,52-tetrazaheptadecacyclo[30.22.1.15,12.114,18.141,45.02,31.04,29.06,11.013,26.019,24.033,38.039,55.040,53.046,51.025,57.028,58.052,56]octapentaconta-1(54),2,4(29),6,8,10,12(58),13(26),14,16,18(57),19,21,23,27,30,33,35,37,39(55),40(53),41,43,45(56),46,48,50-heptacosaene
CID 159455826
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
9,31-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;10,32-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene;14,36-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene;15,37-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9,11,13,16,19,21,23(46),25,28(40),29,31,33,35,38,41,43-henicosaene;16,38-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 157361153
17-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-5-ol
CID 148945291
3,29-dioxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;9,29-dioxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;10,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.011,16.020,32.022,30.024,29]tritriaconta-2,4,6,8,11,13,15,17,19(33),20(32),21,24,26,28,30-pentadecaene;16,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.022,30.024,29]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21,24,26,28,30-pentadecaene
CID 159284825
27-dibenzofuran-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24(29),25,27-tetradecaene
CID 134434013
10-dibenzofuran-3-yl-10,15-diazaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16,18,20,22(26),23-dodecaene;11-dibenzofuran-3-yl-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene;23-dibenzofuran-3-yl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 163891075
26-oxa-1-azaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,17(29),18,20,22,24,27-tetradecaene
CID 146376243

Frequently Asked Questions

What is the IUPAC name of 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene?
The IUPAC name of 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene (CID 162480187) is 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene.
What is the SMILES notation for 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene?
The canonical SMILES for 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene is c1ccc2c(c1)cc1c3cc4c5cccc6c7ccccc7n(c4cc3n3c4ccc7c8ccccc8oc7c4c2c13)c65.
What is the InChIKey of 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene?
The InChIKey is OZTXOUYOIRHOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N2O/c1-2-9-22-21(8-1)18-30-29-19-28-26-13-7-12-25-23-10-3-5-14-31(23)41(38(25)26)33(28)20-34(29)42-32-17-16-27-24-11-4-6-15-35(24)43-40(27)37(32)36(22)39(30)42/h1-20H.
What are the key properties of 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene?
12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene has a molecular weight of 544.61 g/mol, XLogP of 11.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-1,38-diazadodecacyclo[21.18.1.127,31.02,14.05,13.06,11.015,42.016,21.024,41.026,39.032,37.038,43]tritetraconta-2(14),3,5(13),6,8,10,15(42),16,18,20,22,24(41),25,27,29,31(43),32,34,36,39-icosaene is sourced from PubChem (CID 162480187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).