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

C49H34N2 — CID 164528606

IUPAC28-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
SMILESN#Cc1cc2c(c3c1C1CCC3CC1)c1c3c4c(c5c6cc7c(cc6n2c51)C1c2ccccc2C7c2ccccc21)CCc1cccc(c1-4)CC3
InChIInChI=1S/C49H34N2/c50-23-28-20-39-48(42-27-14-12-26(13-15-27)41(28)42)47-34-19-17-25-7-5-6-24-16-18-33(45(34)40(24)25)46-37-21-35-36(22-38(37)51(39)49(46)47)44-31-10-3-1-8-29(31)43(35)30-9-2-4-11-32(30)44/h1-11,20-22,26-27,43-44H,12-19H2
InChIKeyUGEHJENCBKEXGB-UHFFFAOYSA-N
MW650.83 g/mol
LogP11.31
Rot. Bonds

About 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

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 (PubChem CID 164528606) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-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
PubChem CID164528606
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name28-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
SMILESN#Cc1cc2c(c3c1C1CCC3CC1)c1c3c4c(c5c6cc7c(cc6n2c51)C1c2ccccc2C7c2ccccc21)CCc1cccc(c1-4)CC3
InChIInChI=1S/C49H34N2/c50-23-28-20-39-48(42-27-14-12-26(13-15-27)41(28)42)47-34-19-17-25-7-5-6-24-16-18-33(45(34)40(24)25)46-37-21-35-36(22-38(37)51(39)49(46)47)44-31-10-3-1-8-29(31)43(35)30-9-2-4-11-32(30)44/h1-11,20-22,26-27,43-44H,12-19H2
InChIKeyUGEHJENCBKEXGB-UHFFFAOYSA-N
XLogP11.31
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile
CID 164529054
16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile
CID 176770802
16,18-bis(2,6-dimethylphenyl)-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15(33),16,18,20(32),21(29),30-nonaene-4,30-dicarbonitrile
CID 171411018
6-carbazol-9-yl-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 164528834
6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile
CID 171410799
34-oxospiro[30-azatetradecacyclo[33.6.6.15,30.119,23.121,25.02,33.04,31.07,15.08,13.017,29.018,26.036,41.042,47.016,48]pentaconta-2(33),3,5,7(15),8,10,12,16(48),17(29),18(26),27,31,36,38,40,42,44,46-octadecaene-14,9'-fluorene]-27-carbonitrile
CID 171410867
17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
CID 171410961
6-(20,26-diisocyano-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaen-6-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171411060
12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
CID 164528820
5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171410773

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c(c3c1C1CCC3CC1)c1c3c4c(c5c6cc7c(cc6n2c51)C1c2ccccc2C7c2ccccc21)CCc1cccc(c1-4)CC3.
What is the InChIKey of 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?
The InChIKey is UGEHJENCBKEXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c50-23-28-20-39-48(42-27-14-12-26(13-15-27)41(28)42)47-34-19-17-25-7-5-6-24-16-18-33(45(34)40(24)25)46-37-21-35-36(22-38(37)51(39)49(46)47)44-31-10-3-1-8-29(31)43(35)30-9-2-4-11-32(30)44/h1-11,20-22,26-27,43-44H,12-19H2.
What are the key properties of 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?
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 has a molecular weight of 650.83 g/mol, XLogP of 11.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164528606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).