28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile

C247H97F16N31 — CID 158426065

IUPAC28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile
SMILESFC(F)(F)c1ccc2c3cc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c4nc3c3ccc(C(F)(F)F)c1c23)c65.Fc1ccc2c3cc4c5ccc(F)c6c(F)ccc(c4nc3c3ccc(F)c1c23)c65.[C-]#[N+]c1ccc2c3cc4c5ccc([N+]#[C-])c6c([N+]#[C-])ccc(c4nc3c3ccc(C#N)c1c23)c65.[C-]#[N+]c1ccc2c3nc4c(nc3c3c5ccccc5c([N+]#[C-])c1c23)c1ccc(C#N)c2c(C#N)c3ccccc3c4c21.[C-]#[N+]c1ccc2c3nc4c5ccc(-c6ccccc6)c6c(C#N)ccc(c4nc3c3ccc(-c4ccccc4)c1c23)c65.[C-]#[N+]c1ccc2c3nc4c5cccc6c(C#N)ccc(c4nc3c3cccc1c32)c65.[C-]#[N+]c1cccc2c3c4c(ccc([N+]#[C-])c4c(-c4ccccc4)c12)-c1nc2c(C)ccc(C)c2nc1-3.[C-]#[N+]c1cccc2c3c4c(ccc([N+]#[C-])c4c(-c4ccccc4)c12)-c1nc2cc(C#N)c(C#N)cc2nc1-3
InChIInChI=1S/C38H18N4.C36H12N6.C32H12N6.C32H18N4.C29H9F12N.C29H9N5.C26H10N4.C25H9F4N/c1-40-30-19-18-29-33-28(17-15-25(34(30)33)22-10-6-3-7-11-22)37-38(29)42-36-27-16-14-24(21-8-4-2-5-9-21)31-23(20-39)12-13-26(32(27)31)35(36)41-37;1-39-25-14-13-23-28-30(20-9-5-6-10-21(20)32(40-2)31(25)28)36-34(23)42-35-29-19-8-4-3-7-18(19)24(16-38)26-17(15-37)11-12-22(27(26)29)33(35)41-36;1-35-22-10-6-9-20-27(22)26(17-7-4-3-5-8-17)30-23(36-2)12-11-21-28(30)29(20)32-31(21)37-24-13-18(15-33)19(16-34)14-25(24)38-32;1-17-13-14-18(2)30-29(17)35-31-21-15-16-23(34-4)28-24(19-9-6-5-7-10-19)25-20(11-8-12-22(25)33-3)27(26(21)28)32(31)36-30;30-26(31,32)16-5-1-10-14-9-15-11-2-6-17(27(33,34)35)23-19(29(39,40)41)8-4-13(21(11)23)25(15)42-24(14)12-3-7-18(28(36,37)38)22(16)20(10)12;1-31-21-9-6-15-19-12-20-16-7-10-22(32-2)27-23(33-3)11-8-18(26(16)27)29(20)34-28(19)17-5-4-14(13-30)24(21)25(15)17;1-28-20-11-10-19-22-15(20)5-3-7-17(22)24-26(19)29-23-16-6-2-4-14-13(12-27)8-9-18(21(14)16)25(23)30-24;26-16-5-1-10-14-9-15-11-2-6-17(27)23-19(29)8-4-13(21(11)23)25(15)30-24(14)12-3-7-18(28)22(16)20(10)12/h2-19H;3-14H;3-14H;5-16H,1-2H3;1-9H;4-12H;2-11H;1-9H
InChIKeyHBBHRRJWFKPXTR-UHFFFAOYSA-N
MW3802.68 g/mol
LogP69.99
Rot. Bonds4

About 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile

28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile (PubChem CID 158426065) has the molecular formula C247H97F16N31 and a molecular weight of 3802.68 g/mol. Its IUPAC name is 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile.

Molecular Properties

Compound Name28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile
PubChem CID158426065
Molecular FormulaC247H97F16N31
Molecular Weight3802.68 g/mol
Exact Mass3799.83
IUPAC Name28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile
SMILESFC(F)(F)c1ccc2c3cc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c4nc3c3ccc(C(F)(F)F)c1c23)c65.Fc1ccc2c3cc4c5ccc(F)c6c(F)ccc(c4nc3c3ccc(F)c1c23)c65.[C-]#[N+]c1ccc2c3cc4c5ccc([N+]#[C-])c6c([N+]#[C-])ccc(c4nc3c3ccc(C#N)c1c23)c65.[C-]#[N+]c1ccc2c3nc4c(nc3c3c5ccccc5c([N+]#[C-])c1c23)c1ccc(C#N)c2c(C#N)c3ccccc3c4c21.[C-]#[N+]c1ccc2c3nc4c5ccc(-c6ccccc6)c6c(C#N)ccc(c4nc3c3ccc(-c4ccccc4)c1c23)c65.[C-]#[N+]c1ccc2c3nc4c5cccc6c(C#N)ccc(c4nc3c3cccc1c32)c65.[C-]#[N+]c1cccc2c3c4c(ccc([N+]#[C-])c4c(-c4ccccc4)c12)-c1nc2c(C)ccc(C)c2nc1-3.[C-]#[N+]c1cccc2c3c4c(ccc([N+]#[C-])c4c(-c4ccccc4)c12)-c1nc2cc(C#N)c(C#N)cc2nc1-3
InChIInChI=1S/C38H18N4.C36H12N6.C32H12N6.C32H18N4.C29H9F12N.C29H9N5.C26H10N4.C25H9F4N/c1-40-30-19-18-29-33-28(17-15-25(34(30)33)22-10-6-3-7-11-22)37-38(29)42-36-27-16-14-24(21-8-4-2-5-9-21)31-23(20-39)12-13-26(32(27)31)35(36)41-37;1-39-25-14-13-23-28-30(20-9-5-6-10-21(20)32(40-2)31(25)28)36-34(23)42-35-29-19-8-4-3-7-18(19)24(16-38)26-17(15-37)11-12-22(27(26)29)33(35)41-36;1-35-22-10-6-9-20-27(22)26(17-7-4-3-5-8-17)30-23(36-2)12-11-21-28(30)29(20)32-31(21)37-24-13-18(15-33)19(16-34)14-25(24)38-32;1-17-13-14-18(2)30-29(17)35-31-21-15-16-23(34-4)28-24(19-9-6-5-7-10-19)25-20(11-8-12-22(25)33-3)27(26(21)28)32(31)36-30;30-26(31,32)16-5-1-10-14-9-15-11-2-6-17(27(33,34)35)23-19(29(39,40)41)8-4-13(21(11)23)25(15)42-24(14)12-3-7-18(28(36,37)38)22(16)20(10)12;1-31-21-9-6-15-19-12-20-16-7-10-22(32-2)27-23(33-3)11-8-18(26(16)27)29(20)34-28(19)17-5-4-14(13-30)24(21)25(15)17;1-28-20-11-10-19-22-15(20)5-3-7-17(22)24-26(19)29-23-16-6-2-4-14-13(12-27)8-9-18(21(14)16)25(23)30-24;26-16-5-1-10-14-9-15-11-2-6-17(27)23-19(29)8-4-13(21(11)23)25(15)30-24(14)12-3-7-18(28)22(16)20(10)12/h2-19H;3-14H;3-14H;5-16H,1-2H3;1-9H;4-12H;2-11H;1-9H
InChIKeyHBBHRRJWFKPXTR-UHFFFAOYSA-N
XLogP69.99
TPSA382.06 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003802.68
LogP ≤ 569.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile with MolForge

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What is the IUPAC name of 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile?
The IUPAC name of 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile (CID 158426065) is 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile.
What is the SMILES notation for 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile?
The canonical SMILES for 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile is FC(F)(F)c1ccc2c3cc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c4nc3c3ccc(C(F)(F)F)c1c23)c65.Fc1ccc2c3cc4c5ccc(F)c6c(F)ccc(c4nc3c3ccc(F)c1c23)c65.[C-]#[N+]c1ccc2c3cc4c5ccc([N+]#[C-])c6c([N+]#[C-])ccc(c4nc3c3ccc(C#N)c1c23)c65.[C-]#[N+]c1ccc2c3nc4c(nc3c3c5ccccc5c([N+]#[C-])c1c23)c1ccc(C#N)c2c(C#N)c3ccccc3c4c21.[C-]#[N+]c1ccc2c3nc4c5ccc(-c6ccccc6)c6c(C#N)ccc(c4nc3c3ccc(-c4ccccc4)c1c23)c65.[C-]#[N+]c1ccc2c3nc4c5cccc6c(C#N)ccc(c4nc3c3cccc1c32)c65.[C-]#[N+]c1cccc2c3c4c(ccc([N+]#[C-])c4c(-c4ccccc4)c12)-c1nc2c(C)ccc(C)c2nc1-3.[C-]#[N+]c1cccc2c3c4c(ccc([N+]#[C-])c4c(-c4ccccc4)c12)-c1nc2cc(C#N)c(C#N)cc2nc1-3.
What is the InChIKey of 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile?
The InChIKey is HBBHRRJWFKPXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18N4.C36H12N6.C32H12N6.C32H18N4.C29H9F12N.C29H9N5.C26H10N4.C25H9F4N/c1-40-30-19-18-29-33-28(17-15-25(34(30)33)22-10-6-3-7-11-22)37-38(29)42-36-27-16-14-24(21-8-4-2-5-9-21)31-23(20-39)12-13-26(32(27)31)35(36)41-37;1-39-25-14-13-23-28-30(20-9-5-6-10-21(20)32(40-2)31(25)28)36-34(23)42-35-29-19-8-4-3-7-18(19)24(16-38)26-17(15-37)11-12-22(27(26)29)33(35)41-36;1-35-22-10-6-9-20-27(22)26(17-7-4-3-5-8-17)30-23(36-2)12-11-21-28(30)29(20)32-31(21)37-24-13-18(15-33)19(16-34)14-25(24)38-32;1-17-13-14-18(2)30-29(17)35-31-21-15-16-23(34-4)28-24(19-9-6-5-7-10-19)25-20(11-8-12-22(25)33-3)27(26(21)28)32(31)36-30;30-26(31,32)16-5-1-10-14-9-15-11-2-6-17(27(33,34)35)23-19(29(39,40)41)8-4-13(21(11)23)25(15)42-24(14)12-3-7-18(28(36,37)38)22(16)20(10)12;1-31-21-9-6-15-19-12-20-16-7-10-22(32-2)27-23(33-3)11-8-18(26(16)27)29(20)34-28(19)17-5-4-14(13-30)24(21)25(15)17;1-28-20-11-10-19-22-15(20)5-3-7-17(22)24-26(19)29-23-16-6-2-4-14-13(12-27)8-9-18(21(14)16)25(23)30-24;26-16-5-1-10-14-9-15-11-2-6-17(27)23-19(29)8-4-13(21(11)23)25(15)30-24(14)12-3-7-18(28)22(16)20(10)12/h2-19H;3-14H;3-14H;5-16H,1-2H3;1-9H;4-12H;2-11H;1-9H.
What are the key properties of 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile?
28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile has a molecular weight of 3802.68 g/mol, XLogP of 69.99, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 28,30-diisocyano-3,19-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.022,27.029,33.017,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21(33),22,24,26,28,30-heptadecaene-12,14-dicarbonitrile;6,10-diisocyano-17,20-dimethyl-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;6,10-diisocyano-8-phenyl-15,22-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14,16(21),17,19,22-dodecaene-18,19-dicarbonitrile;20-isocyano-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;20-isocyano-10,22-diphenyl-3,15-diazaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile;8,10,20,22-tetrafluoro-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;8,10,20,22-tetrakis(trifluoromethyl)-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5,7,9,11,13(26),15,17(25),18,20,22-tridecaene;10,20,22-triisocyano-3-azaheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-8-carbonitrile is sourced from PubChem (CID 158426065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).