29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene

C197H136N20+8 — CID 159573442

IUPAC29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene
SMILESCC(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4cc5c6ccccc6n6c5c(c41)C31c3c(cccc3-6)N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43.CC(c1ccccc1)c1cc2[n+]3c(c1)-n1c4ccccc4c4cc5c6ccccc6n6c5c(c41)C31c3c(cccc3-6)N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43.CC1(C)c2ccccc2N2c3cccc4c3C35c6c7c(cc8c9ccccc9n(c68)-c6cc(C89CC%10CC(CC(C%10)C8)C9)cc([n+]63)-c3ccc1c2[n+]35)c1ccccc1n7-4.CC1(C)c2ccccc2N2c3cccc4c3C35c6c7c(cc8c9ccccc9n(c68)-c6cccc([n+]63)-c3ccc1c2[n+]35)c1ccccc1n7-4
InChIInChI=1S/C54H41N5.C52H35N5.C47H33N5.C44H27N5/c1-52(2)37-12-5-8-15-41(37)56-44-17-9-16-43-47(44)54-48-49-35(33-10-3-6-13-39(33)55(43)49)25-36-34-11-4-7-14-40(34)57(50(36)48)46-24-32(53-26-29-20-30(27-53)22-31(21-29)28-53)23-45(58(46)54)42-19-18-38(52)51(56)59(42)54;1-29(30-14-5-4-6-15-30)31-26-44-41-25-24-37-50-54(40-21-12-9-18-36(40)51(37,2)3)43-23-13-22-42-46(43)52(57(41)50)47-48-34(32-16-7-10-19-38(32)53(42)48)28-35-33-17-8-11-20-39(33)55(49(35)47)45(27-31)56(44)52;1-25(2)26-22-39-36-21-20-32-45-49(35-17-10-7-14-31(35)46(32,3)4)38-19-11-18-37-41(38)47(52(36)45)42-43-29(27-12-5-8-15-33(27)48(37)43)24-30-28-13-6-9-16-34(28)50(44(30)42)40(23-26)51(39)47;1-43(2)28-13-5-8-16-32(28)46-36-19-9-18-35-38(36)44-39-40-26(24-11-3-6-14-30(24)45(35)40)23-27-25-12-4-7-15-31(25)47(41(27)39)37-20-10-17-33(48(37)44)34-22-21-29(43)42(46)49(34)44/h3-19,23-25,29-31H,20-22,26-28H2,1-2H3;4-29H,1-3H3;5-25H,1-4H3;3-23H,1-2H3/q4*+2
InChIKeyKBYIYPXCPROSTN-UHFFFAOYSA-N
MW2783.39 g/mol
LogP40.88
Rot. Bonds4

About 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene

29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene (PubChem CID 159573442) has the molecular formula C197H136N20+8 and a molecular weight of 2783.39 g/mol. Its IUPAC name is 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene.

Molecular Properties

Compound Name29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene
PubChem CID159573442
Molecular FormulaC197H136N20+8
Molecular Weight2783.39 g/mol
Exact Mass2781.12
IUPAC Name29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene
SMILESCC(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4cc5c6ccccc6n6c5c(c41)C31c3c(cccc3-6)N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43.CC(c1ccccc1)c1cc2[n+]3c(c1)-n1c4ccccc4c4cc5c6ccccc6n6c5c(c41)C31c3c(cccc3-6)N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43.CC1(C)c2ccccc2N2c3cccc4c3C35c6c7c(cc8c9ccccc9n(c68)-c6cc(C89CC%10CC(CC(C%10)C8)C9)cc([n+]63)-c3ccc1c2[n+]35)c1ccccc1n7-4.CC1(C)c2ccccc2N2c3cccc4c3C35c6c7c(cc8c9ccccc9n(c68)-c6cccc([n+]63)-c3ccc1c2[n+]35)c1ccccc1n7-4
InChIInChI=1S/C54H41N5.C52H35N5.C47H33N5.C44H27N5/c1-52(2)37-12-5-8-15-41(37)56-44-17-9-16-43-47(44)54-48-49-35(33-10-3-6-13-39(33)55(43)49)25-36-34-11-4-7-14-40(34)57(50(36)48)46-24-32(53-26-29-20-30(27-53)22-31(21-29)28-53)23-45(58(46)54)42-19-18-38(52)51(56)59(42)54;1-29(30-14-5-4-6-15-30)31-26-44-41-25-24-37-50-54(40-21-12-9-18-36(40)51(37,2)3)43-23-13-22-42-46(43)52(57(41)50)47-48-34(32-16-7-10-19-38(32)53(42)48)28-35-33-17-8-11-20-39(33)55(49(35)47)45(27-31)56(44)52;1-25(2)26-22-39-36-21-20-32-45-49(35-17-10-7-14-31(35)46(32,3)4)38-19-11-18-37-41(38)47(52(36)45)42-43-29(27-12-5-8-15-33(27)48(37)43)24-30-28-13-6-9-16-34(28)50(44(30)42)40(23-26)51(39)47;1-43(2)28-13-5-8-16-32(28)46-36-19-9-18-35-38(36)44-39-40-26(24-11-3-6-14-30(24)45(35)40)23-27-25-12-4-7-15-31(25)47(41(27)39)37-20-10-17-33(48(37)44)34-22-21-29(43)42(46)49(34)44/h3-19,23-25,29-31H,20-22,26-28H2,1-2H3;4-29H,1-3H3;5-25H,1-4H3;3-23H,1-2H3/q4*+2
InChIKeyKBYIYPXCPROSTN-UHFFFAOYSA-N
XLogP40.88
TPSA83.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002783.39
LogP ≤ 540.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene with MolForge

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Related Compounds

37,42-bis(1-adamantyl)-27,27-dimethyl-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;27,27-dimethyl-37,42-bis(1-phenylethyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;27,27-dimethyl-37,42-di(propan-2-yl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene
CID 157054825
15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene
CID 161012163
35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene
CID 160747186
11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene
CID 159741695
22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene
CID 161133220
25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene
CID 157441757
11,11-dimethyl-37,42-bis(4-phenylphenyl)-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene
CID 158706178
39,44-bis(1-adamantyl)-11,11,23,23,29,29-hexamethyl-4,16,36-triaza-47,48-diazoniatetradecacyclo[35.10.1.124,28.01,26.02,15.03,12.04,46.05,10.016,25.017,22.027,36.030,35.041,48.042,47]nonatetraconta-2(15),3(12),5,7,9,13,17,19,21,24(49),25,27,30,32,34,37,39,41(48),42(47),43,45-henicosaene
CID 161156431
5,10-di(propan-2-yl)-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene
CID 157126694
12,17-diethyl-27,27-dimethyl-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene;27,27-dimethyl-12,17-bis(1-phenylethyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene;27,27-dimethyl-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33(38),34,36-octadecaene;27,27-dimethyl-12,17-di(propan-2-yl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene;12,17,27,27-tetramethyl-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene
CID 160878766
5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene
CID 159628612
trimethyl-(22,22,28,28-tetramethyl-38-trimethylsilyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaen-43-yl)silane
CID 162012271

Frequently Asked Questions

What is the IUPAC name of 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene?
The IUPAC name of 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene (CID 159573442) is 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene.
What is the SMILES notation for 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene?
The canonical SMILES for 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene is CC(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4cc5c6ccccc6n6c5c(c41)C31c3c(cccc3-6)N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43.CC(c1ccccc1)c1cc2[n+]3c(c1)-n1c4ccccc4c4cc5c6ccccc6n6c5c(c41)C31c3c(cccc3-6)N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43.CC1(C)c2ccccc2N2c3cccc4c3C35c6c7c(cc8c9ccccc9n(c68)-c6cc(C89CC%10CC(CC(C%10)C8)C9)cc([n+]63)-c3ccc1c2[n+]35)c1ccccc1n7-4.CC1(C)c2ccccc2N2c3cccc4c3C35c6c7c(cc8c9ccccc9n(c68)-c6cccc([n+]63)-c3ccc1c2[n+]35)c1ccccc1n7-4.
What is the InChIKey of 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene?
The InChIKey is KBYIYPXCPROSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N5.C52H35N5.C47H33N5.C44H27N5/c1-52(2)37-12-5-8-15-41(37)56-44-17-9-16-43-47(44)54-48-49-35(33-10-3-6-13-39(33)55(43)49)25-36-34-11-4-7-14-40(34)57(50(36)48)46-24-32(53-26-29-20-30(27-53)22-31(21-29)28-53)23-45(58(46)54)42-19-18-38(52)51(56)59(42)54;1-29(30-14-5-4-6-15-30)31-26-44-41-25-24-37-50-54(40-21-12-9-18-36(40)51(37,2)3)43-23-13-22-42-46(43)52(57(41)50)47-48-34(32-16-7-10-19-38(32)53(42)48)28-35-33-17-8-11-20-39(33)55(49(35)47)45(27-31)56(44)52;1-25(2)26-22-39-36-21-20-32-45-49(35-17-10-7-14-31(35)46(32,3)4)38-19-11-18-37-41(38)47(52(36)45)42-43-29(27-12-5-8-15-33(27)48(37)43)24-30-28-13-6-9-16-34(28)50(44(30)42)40(23-26)51(39)47;1-43(2)28-13-5-8-16-32(28)46-36-19-9-18-35-38(36)44-39-40-26(24-11-3-6-14-30(24)45(35)40)23-27-25-12-4-7-15-31(25)47(41(27)39)37-20-10-17-33(48(37)44)34-22-21-29(43)42(46)49(34)44/h3-19,23-25,29-31H,20-22,26-28H2,1-2H3;4-29H,1-3H3;5-25H,1-4H3;3-23H,1-2H3/q4*+2.
What are the key properties of 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene?
29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene has a molecular weight of 2783.39 g/mol, XLogP of 40.88, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(1-adamantyl)-36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-(1-phenylethyl)-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-29-propan-2-yl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene;36,36-dimethyl-8,26,43-triaza-45,46-diazoniatetradecacyclo[25.18.1.115,19.01,17.02,7.03,43.08,16.09,14.018,26.020,25.031,46.032,45.035,44.037,42]heptatetraconta-2(7),3,5,9,11,13,15(47),16,18,20,22,24,27,29,31(46),32(45),33,35(44),37,39,41-henicosaene is sourced from PubChem (CID 159573442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).