14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

C204H161Br9F6N84O30 — CID 167688271

IUPAC14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESBrc1nc2n(c1Br)c1nc(Br)c(Br)n1c1nc(Br)c(Br)n21.C1NCC2C(N=C3N2C2=NC4NCNCC4N2C2=NC4NCNCC4N32)N1.CC(N=C=O)c1nc2n3c(C(=O)N(C)C)c(C(=O)N(C)C)nc3n3c(C(=O)N(C)C)c(C(=O)N(C)C)nc3n2c1C(C)N=C=O.CCOC(=O)c1nc2n(c1C(=O)OCC)c1nc(C(=O)OCC)c(C(=O)OCC)n1c1nc(C(=O)OCC)c(C(=O)OCC)n21.Cc1nc2n(c1-c1ccccc1)c1nc(C)c(-c3ccccc3)n1c1nc(C)c(-c3ccccc3)n21.Cc1nc2n(c1Br)c1nc(C)c(Br)n1c1nc(C)c(Br)n21.Cc1nc2n(c1C)c1nc(C)c(C(F)(F)F)n1c1nc(C(F)(F)F)c(C)n21.O=[N+]([O-])c1nc2n(c1[N+](=O)[O-])c1nc([N+](=O)[O-])c([N+](=O)[O-])n1c1nc([N+](=O)[O-])c([N+](=O)[O-])n21.[C-]#[N+]c1nc2n(c1C#N)c1nc(C#N)c([N+]#[C-])n1c1nc([N+]#[C-])c([N+]#[C-])n21.c1ccc(-c2nc3n(c2-c2ccccc2)c2nc(-c4ccccc4)c(-c4ccccc4)n2c2nc(-c4ccccc4)c(-c4ccccc4)n32)cc1
InChIInChI=1S/C45H30N6.C30H24N6.C27H32N12O6.C27H30N6O12.C15H12F6N6.C15H24N12.C15N12.C12H9Br3N6.C9Br6N6.C9N12O12/c1-7-19-31(20-8-1)37-40(34-25-13-4-14-26-34)49-43(46-37)50-41(35-27-15-5-16-28-35)38(32-21-9-2-10-22-32)48-45(50)51-42(36-29-17-6-18-30-36)39(47-44(49)51)33-23-11-3-12-24-33;1-19-25(22-13-7-4-8-14-22)34-28(31-19)35-26(23-15-9-5-10-16-23)20(2)33-30(35)36-27(21(3)32-29(34)36)24-17-11-6-12-18-24;1-13(28-11-40)15-18(14(2)29-12-41)37-25(30-15)38-19(23(44)35(7)8)17(22(43)34(5)6)32-27(38)39-20(24(45)36(9)10)16(31-26(37)39)21(42)33(3)4;1-7-40-19(34)13-16(22(37)43-10-4)31-25(28-13)32-17(23(38)44-11-5)14(20(35)41-8-2)30-27(32)33-18(24(39)45-12-6)15(29-26(31)33)21(36)42-9-3;1-5-7(3)25-11(22-5)26-8(4)9(14(16,17)18)24-13(26)27-10(15(19,20)21)6(2)23-12(25)27;1-7-10(19-4-16-1)22-13-25(7)14-23-11-8(2-17-5-20-11)27(14)15-24-12-9(26(13)15)3-18-6-21-12;1-18-9-8(6-17)25-13-22-7(5-16)11(20-3)26(13)15-24-10(19-2)12(21-4)27(15)14(25)23-9;1-4-7(13)19-10(16-4)20-8(14)5(2)18-12(20)21-9(15)6(3)17-11(19)21;10-1-4(13)19-7(16-1)20-5(14)2(11)18-9(20)21-6(15)3(12)17-8(19)21;22-16(23)1-4(19(28)29)13-7(10-1)14-5(20(30)31)2(17(24)25)12-9(14)15-6(21(32)33)3(18(26)27)11-8(13)15/h1-30H;4-18H,1-3H3;13-14H,1-10H3;7-12H2,1-6H3;1-4H3;7-12,16-21H,1-6H2;;1-3H3;;
InChIKeySFILPOIZPVSIAY-UHFFFAOYSA-N
MW5102.21 g/mol
LogP30.26
Rot. Bonds35

About 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (PubChem CID 167688271) has the molecular formula C204H161Br9F6N84O30 and a molecular weight of 5102.21 g/mol. Its IUPAC name is 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.

Molecular Properties

Compound Name14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
PubChem CID167688271
Molecular FormulaC204H161Br9F6N84O30
Molecular Weight5102.21 g/mol
Exact Mass5090.62
IUPAC Name14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESBrc1nc2n(c1Br)c1nc(Br)c(Br)n1c1nc(Br)c(Br)n21.C1NCC2C(N=C3N2C2=NC4NCNCC4N2C2=NC4NCNCC4N32)N1.CC(N=C=O)c1nc2n3c(C(=O)N(C)C)c(C(=O)N(C)C)nc3n3c(C(=O)N(C)C)c(C(=O)N(C)C)nc3n2c1C(C)N=C=O.CCOC(=O)c1nc2n(c1C(=O)OCC)c1nc(C(=O)OCC)c(C(=O)OCC)n1c1nc(C(=O)OCC)c(C(=O)OCC)n21.Cc1nc2n(c1-c1ccccc1)c1nc(C)c(-c3ccccc3)n1c1nc(C)c(-c3ccccc3)n21.Cc1nc2n(c1Br)c1nc(C)c(Br)n1c1nc(C)c(Br)n21.Cc1nc2n(c1C)c1nc(C)c(C(F)(F)F)n1c1nc(C(F)(F)F)c(C)n21.O=[N+]([O-])c1nc2n(c1[N+](=O)[O-])c1nc([N+](=O)[O-])c([N+](=O)[O-])n1c1nc([N+](=O)[O-])c([N+](=O)[O-])n21.[C-]#[N+]c1nc2n(c1C#N)c1nc(C#N)c([N+]#[C-])n1c1nc([N+]#[C-])c([N+]#[C-])n21.c1ccc(-c2nc3n(c2-c2ccccc2)c2nc(-c4ccccc4)c(-c4ccccc4)n2c2nc(-c4ccccc4)c(-c4ccccc4)n32)cc1
InChIInChI=1S/C45H30N6.C30H24N6.C27H32N12O6.C27H30N6O12.C15H12F6N6.C15H24N12.C15N12.C12H9Br3N6.C9Br6N6.C9N12O12/c1-7-19-31(20-8-1)37-40(34-25-13-4-14-26-34)49-43(46-37)50-41(35-27-15-5-16-28-35)38(32-21-9-2-10-22-32)48-45(50)51-42(36-29-17-6-18-30-36)39(47-44(49)51)33-23-11-3-12-24-33;1-19-25(22-13-7-4-8-14-22)34-28(31-19)35-26(23-15-9-5-10-16-23)20(2)33-30(35)36-27(21(3)32-29(34)36)24-17-11-6-12-18-24;1-13(28-11-40)15-18(14(2)29-12-41)37-25(30-15)38-19(23(44)35(7)8)17(22(43)34(5)6)32-27(38)39-20(24(45)36(9)10)16(31-26(37)39)21(42)33(3)4;1-7-40-19(34)13-16(22(37)43-10-4)31-25(28-13)32-17(23(38)44-11-5)14(20(35)41-8-2)30-27(32)33-18(24(39)45-12-6)15(29-26(31)33)21(36)42-9-3;1-5-7(3)25-11(22-5)26-8(4)9(14(16,17)18)24-13(26)27-10(15(19,20)21)6(2)23-12(25)27;1-7-10(19-4-16-1)22-13-25(7)14-23-11-8(2-17-5-20-11)27(14)15-24-12-9(26(13)15)3-18-6-21-12;1-18-9-8(6-17)25-13-22-7(5-16)11(20-3)26(13)15-24-10(19-2)12(21-4)27(15)14(25)23-9;1-4-7(13)19-10(16-4)20-8(14)5(2)18-12(20)21-9(15)6(3)17-11(19)21;10-1-4(13)19-7(16-1)20-5(14)2(11)18-9(20)21-6(15)3(12)17-8(19)21;22-16(23)1-4(19(28)29)13-7(10-1)14-5(20(30)31)2(17(24)25)12-9(14)15-6(21(32)33)3(18(26)27)11-8(13)15/h1-30H;4-18H,1-3H3;13-14H,1-10H3;7-12H2,1-6H3;1-4H3;7-12,16-21H,1-6H2;;1-3H3;;
InChIKeySFILPOIZPVSIAY-UHFFFAOYSA-N
XLogP30.26
TPSA1207.84 Ų
H-Bond Donors6
H-Bond Acceptors100
Rotatable Bonds35
Heavy Atoms333
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005102.21
LogP ≤ 530.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 10100

Analyze 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The IUPAC name of 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (CID 167688271) is 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.
What is the SMILES notation for 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The canonical SMILES for 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is Brc1nc2n(c1Br)c1nc(Br)c(Br)n1c1nc(Br)c(Br)n21.C1NCC2C(N=C3N2C2=NC4NCNCC4N2C2=NC4NCNCC4N32)N1.CC(N=C=O)c1nc2n3c(C(=O)N(C)C)c(C(=O)N(C)C)nc3n3c(C(=O)N(C)C)c(C(=O)N(C)C)nc3n2c1C(C)N=C=O.CCOC(=O)c1nc2n(c1C(=O)OCC)c1nc(C(=O)OCC)c(C(=O)OCC)n1c1nc(C(=O)OCC)c(C(=O)OCC)n21.Cc1nc2n(c1-c1ccccc1)c1nc(C)c(-c3ccccc3)n1c1nc(C)c(-c3ccccc3)n21.Cc1nc2n(c1Br)c1nc(C)c(Br)n1c1nc(C)c(Br)n21.Cc1nc2n(c1C)c1nc(C)c(C(F)(F)F)n1c1nc(C(F)(F)F)c(C)n21.O=[N+]([O-])c1nc2n(c1[N+](=O)[O-])c1nc([N+](=O)[O-])c([N+](=O)[O-])n1c1nc([N+](=O)[O-])c([N+](=O)[O-])n21.[C-]#[N+]c1nc2n(c1C#N)c1nc(C#N)c([N+]#[C-])n1c1nc([N+]#[C-])c([N+]#[C-])n21.c1ccc(-c2nc3n(c2-c2ccccc2)c2nc(-c4ccccc4)c(-c4ccccc4)n2c2nc(-c4ccccc4)c(-c4ccccc4)n32)cc1.
What is the InChIKey of 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The InChIKey is SFILPOIZPVSIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6.C30H24N6.C27H32N12O6.C27H30N6O12.C15H12F6N6.C15H24N12.C15N12.C12H9Br3N6.C9Br6N6.C9N12O12/c1-7-19-31(20-8-1)37-40(34-25-13-4-14-26-34)49-43(46-37)50-41(35-27-15-5-16-28-35)38(32-21-9-2-10-22-32)48-45(50)51-42(36-29-17-6-18-30-36)39(47-44(49)51)33-23-11-3-12-24-33;1-19-25(22-13-7-4-8-14-22)34-28(31-19)35-26(23-15-9-5-10-16-23)20(2)33-30(35)36-27(21(3)32-29(34)36)24-17-11-6-12-18-24;1-13(28-11-40)15-18(14(2)29-12-41)37-25(30-15)38-19(23(44)35(7)8)17(22(43)34(5)6)32-27(38)39-20(24(45)36(9)10)16(31-26(37)39)21(42)33(3)4;1-7-40-19(34)13-16(22(37)43-10-4)31-25(28-13)32-17(23(38)44-11-5)14(20(35)41-8-2)30-27(32)33-18(24(39)45-12-6)15(29-26(31)33)21(36)42-9-3;1-5-7(3)25-11(22-5)26-8(4)9(14(16,17)18)24-13(26)27-10(15(19,20)21)6(2)23-12(25)27;1-7-10(19-4-16-1)22-13-25(7)14-23-11-8(2-17-5-20-11)27(14)15-24-12-9(26(13)15)3-18-6-21-12;1-18-9-8(6-17)25-13-22-7(5-16)11(20-3)26(13)15-24-10(19-2)12(21-4)27(15)14(25)23-9;1-4-7(13)19-10(16-4)20-8(14)5(2)18-12(20)21-9(15)6(3)17-11(19)21;10-1-4(13)19-7(16-1)20-5(14)2(11)18-9(20)21-6(15)3(12)17-8(19)21;22-16(23)1-4(19(28)29)13-7(10-1)14-5(20(30)31)2(17(24)25)12-9(14)15-6(21(32)33)3(18(26)27)11-8(13)15/h1-30H;4-18H,1-3H3;13-14H,1-10H3;7-12H2,1-6H3;1-4H3;7-12,16-21H,1-6H2;;1-3H3;;.
What are the key properties of 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene has a molecular weight of 5102.21 g/mol, XLogP of 30.26, 35 rotatable bonds, 6 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-bis(1-isocyanatoethyl)-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N-octamethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;2,5,7,9,11,14,16,18,20,23,25,27-dodecazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),9,18-triene;4,5,9,10,14,15-hexabromo-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;hexaethyl 1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10,14,15-hexacarboxylate;4,5,9,10,14,15-hexakis-phenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,5,9,10,14,15-hexanitro-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,9,10,14-tetraisocyano-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,15-dicarbonitrile;4,5,9,15-tetramethyl-10,14-bis(trifluoromethyl)-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;5,10,15-tribromo-4,9,14-trimethyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene;4,9,14-trimethyl-5,10,15-triphenyl-1,3,6,8,11,13-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is sourced from PubChem (CID 167688271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).