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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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

C161H115Br9F6N64O30 — CID 161486441

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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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
SMILESBrc1nc2n(c1Br)c1nc(Br)c(Br)n1c1nc(Br)c(Br)n21.CC(N=C=O)c1cc2n3c(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)c1cc2n(c1C(=O)OCC)c1nc(C(=O)OCC)c(C(=O)OCC)n1c1nc(C(=O)OCC)c(C(=O)OCC)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.C28H33N11O6.C28H31N5O12.C15H12F6N6.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;1-14(29-12-40)16-11-17-37(20(16)15(2)30-13-41)27-32-19(24(43)34(5)6)22(26(45)36(9)10)39(27)28-31-18(23(42)33(3)4)21(38(17)28)25(44)35(7)8;1-7-40-21(34)14-13-15-31(18(14)24(37)43-10-4)27-30-17(23(36)42-9-3)20(26(39)45-12-6)33(27)28-29-16(22(35)41-8-2)19(32(15)28)25(38)44-11-5;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;1-18-9-8(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;11,14-15H,1-10H3;13H,7-12H2,1-6H3;1-4H3;;1-3H3;;
InChIKeyWFAOEYCUUMUJSH-UHFFFAOYSA-N
MW4259.23 g/mol
LogP29.37
Rot. Bonds32

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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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

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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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 (PubChem CID 161486441) has the molecular formula C161H115Br9F6N64O30 and a molecular weight of 4259.23 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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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.

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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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
PubChem CID161486441
Molecular FormulaC161H115Br9F6N64O30
Molecular Weight4259.23 g/mol
Exact Mass4248.20
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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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
SMILESBrc1nc2n(c1Br)c1nc(Br)c(Br)n1c1nc(Br)c(Br)n21.CC(N=C=O)c1cc2n3c(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)c1cc2n(c1C(=O)OCC)c1nc(C(=O)OCC)c(C(=O)OCC)n1c1nc(C(=O)OCC)c(C(=O)OCC)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.C28H33N11O6.C28H31N5O12.C15H12F6N6.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;1-14(29-12-40)16-11-17-37(20(16)15(2)30-13-41)27-32-19(24(43)34(5)6)22(26(45)36(9)10)39(27)28-31-18(23(42)33(3)4)21(38(17)28)25(44)35(7)8;1-7-40-21(34)14-13-15-31(18(14)24(37)43-10-4)27-30-17(23(36)42-9-3)20(26(39)45-12-6)33(27)28-29-16(22(35)41-8-2)19(32(15)28)25(38)44-11-5;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;1-18-9-8(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;11,14-15H,1-10H3;13H,7-12H2,1-6H3;1-4H3;;1-3H3;;
InChIKeyWFAOEYCUUMUJSH-UHFFFAOYSA-N
XLogP29.37
TPSA1011.18 Ų
H-Bond Donors
H-Bond Acceptors80
Rotatable Bonds32
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004259.23
LogP ≤ 529.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1080

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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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?
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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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 (CID 161486441) 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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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.
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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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?
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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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 is Brc1nc2n(c1Br)c1nc(Br)c(Br)n1c1nc(Br)c(Br)n21.CC(N=C=O)c1cc2n3c(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)c1cc2n(c1C(=O)OCC)c1nc(C(=O)OCC)c(C(=O)OCC)n1c1nc(C(=O)OCC)c(C(=O)OCC)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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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?
The InChIKey is WFAOEYCUUMUJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6.C28H33N11O6.C28H31N5O12.C15H12F6N6.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;1-14(29-12-40)16-11-17-37(20(16)15(2)30-13-41)27-32-19(24(43)34(5)6)22(26(45)36(9)10)39(27)28-31-18(23(42)33(3)4)21(38(17)28)25(44)35(7)8;1-7-40-21(34)14-13-15-31(18(14)24(37)43-10-4)27-30-17(23(36)42-9-3)20(26(39)45-12-6)33(27)28-29-16(22(35)41-8-2)19(32(15)28)25(38)44-11-5;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;1-18-9-8(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;11,14-15H,1-10H3;13H,7-12H2,1-6H3;1-4H3;;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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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?
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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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 has a molecular weight of 4259.23 g/mol, XLogP of 29.37, 32 rotatable bonds, 0 hydrogen bond donors, and 80 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-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene-4,5,9,10-tetracarboxamide;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-pentazatetracyclo[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 is sourced from PubChem (CID 161486441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).