6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile

C36H33N3 — CID 171411087

IUPAC6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile
SMILESCC12CCC(c3c1c(C#N)cc1c3c3cccc4c5c6c(c(C#N)cc5n1c34)C1(C)CCC6C1(C)C)C2(C)C
InChIInChI=1S/C36H33N3/c1-33(2)22-10-12-35(33,5)30-18(16-37)14-24-26(28(22)30)20-8-7-9-21-27-25(39(24)32(20)21)15-19(17-38)31-29(27)23-11-13-36(31,6)34(23,3)4/h7-9,14-15,22-23H,10-13H2,1-6H3
InChIKeyUDQWSZFPYKHEEL-UHFFFAOYSA-N
MW507.68 g/mol
LogP8.93
Rot. Bonds

About 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile

6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile (PubChem CID 171411087) has the molecular formula C36H33N3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile.

Molecular Properties

Compound Name6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile
PubChem CID171411087
Molecular FormulaC36H33N3
Molecular Weight507.68 g/mol
Exact Mass507.27
IUPAC Name6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile
SMILESCC12CCC(c3c1c(C#N)cc1c3c3cccc4c5c6c(c(C#N)cc5n1c34)C1(C)CCC6C1(C)C)C2(C)C
InChIInChI=1S/C36H33N3/c1-33(2)22-10-12-35(33,5)30-18(16-37)14-24-26(28(22)30)20-8-7-9-21-27-25(39(24)32(20)21)15-19(17-38)31-29(27)23-11-13-36(31,6)34(23,3)4/h7-9,14-15,22-23H,10-13H2,1-6H3
InChIKeyUDQWSZFPYKHEEL-UHFFFAOYSA-N
XLogP8.93
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile with MolForge

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Related Compounds

7,26-ditert-butyl-1,18,37,44,44-pentamethyl-36-oxo-13,32-diazatridecacyclo[35.2.2.15,32.113,24.118,21.02,35.04,33.010,31.012,29.014,23.017,22.09,42.028,43]tetratetraconta-2(35),3,5(42),6,8,10,12(29),14(23),15,17(22),24,26,28(43),30,33-pentadecaene-16-carbonitrile
CID 176763016
6,6,13,13,23,23,30,30-octamethyl-1-azanonacyclo[18.14.1.02,15.05,14.07,12.016,35.021,34.022,31.024,29]pentatriaconta-2(15),3,5(14),7,9,11,16(35),17,19,21(34),22(31),24,26,28,32-pentadecaene-4,32-dicarbonitrile
CID 164528579
1,11,18,28-tetramethyl-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 171410726
CID 169156606
CID 169156606
18,37-ditert-butyl-10,13,29,32-tetramethyl-5,24-diazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6(15),7,9(14),16,18,20(41),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile
CID 176770822
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
10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[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(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
CID 176770708
13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile
CID 171410730
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
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
11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
CID 171410918

Frequently Asked Questions

What is the IUPAC name of 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile?
The IUPAC name of 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile (CID 171411087) is 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile.
What is the SMILES notation for 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile?
The canonical SMILES for 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile is CC12CCC(c3c1c(C#N)cc1c3c3cccc4c5c6c(c(C#N)cc5n1c34)C1(C)CCC6C1(C)C)C2(C)C.
What is the InChIKey of 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile?
The InChIKey is UDQWSZFPYKHEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3/c1-33(2)22-10-12-35(33,5)30-18(16-37)14-24-26(28(22)30)20-8-7-9-21-27-25(39(24)32(20)21)15-19(17-38)31-29(27)23-11-13-36(31,6)34(23,3)4/h7-9,14-15,22-23H,10-13H2,1-6H3.
What are the key properties of 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile?
6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile has a molecular weight of 507.68 g/mol, XLogP of 8.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile is sourced from PubChem (CID 171411087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).