4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene

C36H19N3 — CID 171595081

IUPAC4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
SMILESc1ccc2c(c1)c1cccc3c1n2c1cccc2c4c(ccc5c6cccc7c8ccccc8n(c76)c54)n3c21
InChIInChI=1S/C36H19N3/c1-3-14-27-21(9-1)23-12-6-16-30-34(23)37(27)31-17-7-13-26-32-29(38(30)35(26)31)19-18-25-24-11-5-10-22-20-8-2-4-15-28(20)39(33(22)24)36(25)32/h1-19H
InChIKeyBLBYAXFHXJYBQU-UHFFFAOYSA-N
MW493.57 g/mol
LogP9.39
Rot. Bonds

About 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene

4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene (PubChem CID 171595081) has the molecular formula C36H19N3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene.

Molecular Properties

Compound Name4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
PubChem CID171595081
Molecular FormulaC36H19N3
Molecular Weight493.57 g/mol
Exact Mass493.16
IUPAC Name4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
SMILESc1ccc2c(c1)c1cccc3c1n2c1cccc2c4c(ccc5c6cccc7c8ccccc8n(c76)c54)n3c21
InChIInChI=1S/C36H19N3/c1-3-14-27-21(9-1)23-12-6-16-30-34(23)37(27)31-17-7-13-26-32-29(38(30)35(26)31)19-18-25-24-11-5-10-22-20-8-2-4-15-28(20)39(33(22)24)36(25)32/h1-19H
InChIKeyBLBYAXFHXJYBQU-UHFFFAOYSA-N
XLogP9.39
TPSA13.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene with MolForge

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Related Compounds

7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
14-phenyl-5,14,27,41-tetrazapentadecacyclo[25.22.1.15,19.130,34.02,26.04,24.06,18.07,15.08,13.028,45.029,42.035,40.046,50.023,52.041,51]dopentaconta-1(49),2,4(24),6(18),7(15),8,10,12,16,19(52),20,22,25,28(45),29(42),30,32,34(51),35,37,39,43,46(50),47-tetracosaene
CID 155308708
3,30-diphenyl-5,21,32,48-tetrazaheptadecacyclo[30.22.1.15,24.110,14.137,41.02,31.04,29.06,23.09,22.015,20.033,50.036,49.042,47.051,55.021,58.028,57.048,56]octapentaconta-1(54),2,4(29),6(23),7,9(22),10,12,14(58),15,17,19,24(57),25,27,30,33(50),34,36(49),37,39,41(56),42,44,46,51(55),52-heptacosaene;5,8,32,35-tetrazaheptadecacyclo[30.22.1.15,24.18,15.135,42.02,31.04,29.06,23.07,20.09,14.033,50.034,47.036,41.051,55.019,58.028,57.046,56]octapentaconta-1(54),2,4(29),6(23),7(20),9,11,13,15(58),16,18,21,24(57),25,27,30,33(50),34(47),36,38,40,42(56),43,45,48,51(55),52-heptacosaene;5,9,32,48-tetrazaheptadecacyclo[30.22.1.15,24.19,16.137,41.02,31.04,29.06,23.08,21.010,15.033,50.036,49.042,47.051,55.020,58.028,57.048,56]octapentaconta-1(55),2(31),3,6(23),7,10,12,14,16(58),17,19,21,24(57),25,27,29,33(50),34,36(49),37,39,41(56),42,44,46,51,53-heptacosaene;5,19,32,46-tetrazaheptadecacyclo[30.22.1.15,24.18,12.135,39.02,31.04,29.06,23.07,20.013,18.033,50.034,47.040,45.051,55.019,58.028,57.046,56]octapentaconta-1(54),2,4(29),6(23),7(20),8,10,12(58),13,15,17,21,24(57),25,27,30,33(50),34(47),35,37,39(56),40,42,44,48,51(55),52-heptacosaene;5,20,32,47-tetrazaheptadecacyclo[30.22.1.15,24.19,13.136,40.02,31.04,29.06,23.08,21.014,19.033,50.035,48.041,46.051,55.020,58.028,57.047,56]octapentaconta-1(54),2,4(29),6,8(21),9,11,13(58),14,16,18,22,24(57),25,27,30,33,35(48),36,38,40(56),41,43,45,49,51(55),52-heptacosaene
CID 158190062
16,38-dimethyl-5,16,27,38-tetrazatridecacyclo[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 146497438
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
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene
CID 171595199
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
16,38-diphenyl-5,16,27,38-tetrazatridecacyclo[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 146512233

Frequently Asked Questions

What is the IUPAC name of 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene?
The IUPAC name of 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene (CID 171595081) is 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene.
What is the SMILES notation for 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene?
The canonical SMILES for 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene is c1ccc2c(c1)c1cccc3c1n2c1cccc2c4c(ccc5c6cccc7c8ccccc8n(c76)c54)n3c21.
What is the InChIKey of 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene?
The InChIKey is BLBYAXFHXJYBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3/c1-3-14-27-21(9-1)23-12-6-16-30-34(23)37(27)31-17-7-13-26-32-29(38(30)35(26)31)19-18-25-24-11-5-10-22-20-8-2-4-15-28(20)39(33(22)24)36(25)32/h1-19H.
What are the key properties of 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene?
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene has a molecular weight of 493.57 g/mol, XLogP of 9.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene is sourced from PubChem (CID 171595081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).