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

C54H49N3 — CID 171411018

IUPAC16,18-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
SMILESCc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c3c4c(c(C#N)cc3n3c5cc(C#N)c6c(c5c1c23)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2
InChIInChI=1S/C54H49N3/c1-26-7-5-8-27(2)44(26)40-23-41(45-28(3)9-6-10-29(45)4)51-53-43(22-39(25-56)47-35-15-32-12-33(16-35)20-37(19-32)49(47)53)57-42-21-38(24-55)46-34-13-30-11-31(14-34)18-36(17-30)48(46)52(42)50(40)54(51)57/h5-10,21-23,30-37H,11-20H2,1-4H3
InChIKeyZUISMHHQCUVOEW-UHFFFAOYSA-N
MW740.01 g/mol
LogP13.93
Rot. Bonds2

About 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

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 (PubChem CID 171411018) has the molecular formula C54H49N3 and a molecular weight of 740.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,18-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
PubChem CID171411018
Molecular FormulaC54H49N3
Molecular Weight740.01 g/mol
Exact Mass739.39
IUPAC Name16,18-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
SMILESCc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c3c4c(c(C#N)cc3n3c5cc(C#N)c6c(c5c1c23)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2
InChIInChI=1S/C54H49N3/c1-26-7-5-8-27(2)44(26)40-23-41(45-28(3)9-6-10-29(45)4)51-53-43(22-39(25-56)47-35-15-32-12-33(16-35)20-37(19-32)49(47)53)57-42-21-38(24-55)46-34-13-30-11-31(14-34)18-36(17-30)48(46)52(42)50(40)54(51)57/h5-10,21-23,30-37H,11-20H2,1-4H3
InChIKeyZUISMHHQCUVOEW-UHFFFAOYSA-N
XLogP13.93
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.01
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 169156584
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
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
20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8-carbonitrile
CID 176770756
21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 176770695
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
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
36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile
CID 171410842
6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
CID 176770839
6-(2,4,6-triphenylphenyl)-19,22-diazadodecacyclo[25.6.6.14,22.111,15.113,17.02,26.03,23.09,21.010,18.028,33.034,39.08,40]dotetraconta-2(26),3(23),4(40),5,7,9,18,20,24,28,30,32,34,36,38-pentadecaene-25-carbonitrile
CID 164528657
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
17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile
CID 167115111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c3c4c(c(C#N)cc3n3c5cc(C#N)c6c(c5c1c23)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2.
What is the InChIKey of 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?
The InChIKey is ZUISMHHQCUVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N3/c1-26-7-5-8-27(2)44(26)40-23-41(45-28(3)9-6-10-29(45)4)51-53-43(22-39(25-56)47-35-15-32-12-33(16-35)20-37(19-32)49(47)53)57-42-21-38(24-55)46-34-13-30-11-31(14-34)18-36(17-30)48(46)52(42)50(40)54(51)57/h5-10,21-23,30-37H,11-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 740.01 g/mol, XLogP of 13.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171411018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).