Question 1

What is the IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine?

Accepted Answer

The IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine (CID 172985804) is (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine.

Question 2

What is the SMILES notation for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine?

Accepted Answer

The canonical SMILES for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2cc3cc4nc5c(cc4cc3nc21)-c1ccc(-c2ccc(C)c(F)c2)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3cc4nc5c(nc4cc3nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-5.[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)cc(C)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C)cc1C(F)(F)F)/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(F)cc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2cc3c(cc12)/c(=N/[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc13.

Question 3

What is the InChIKey of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine?

Accepted Answer

The InChIKey is KBIAFURALQWWAA-OYYNAQSBSA-N. The full InChI is InChI=1S/C46H19F5N6.C44H19F3N8.C42H16F2N8.C40H19F3N4.C36H19F3N4.C34H12F6N8.2C30H8F2N8/c1-22-4-5-25(16-36(22)47)23-6-9-29-31(12-23)42(40(20-52)54-2)44-33(29)14-27-18-39-28(19-38(27)56-44)15-34-30-10-7-24(26-8-11-35(37(48)17-26)46(49,50)51)13-32(30)43(45(34)57-39)41(21-53)55-3;1-22-4-6-23(7-5-22)25-10-14-28-30(16-25)38(36(20-48)50-2)42-40(28)52-32-18-33-35(19-34(32)54-42)55-43-39(37(21-49)51-3)31-17-26(11-15-29(31)41(43)53-33)24-8-12-27(13-9-24)44(45,46)47;1-47-29(19-45)33-27-17-23(43)13-15-25(27)35-41(33)51-39-31(21-9-5-3-6-10-21)38-40(32(37(39)49-35)22-11-7-4-8-12-22)52-42-34(30(20-46)48-2)28-18-24(44)14-16-26(28)36(42)50-38;1-22-4-6-23(7-5-22)25-10-14-28-30-18-31-29-15-11-26(24-8-12-27(13-9-24)40(41,42)43)17-33(29)39(37(21-45)47-3)35(31)19-34(30)38(32(28)16-25)36(20-44)46-2;1-20-4-6-21(7-5-20)23-10-14-26-28-18-29-27-15-11-24(22-8-12-25(13-9-22)36(37,38)39)17-31(27)35(43-41-3)33(29)19-32(28)34(42-40-2)30(26)16-23;1-13-5-16-26(18(6-13)34(38,39)40)30-32(27(16)23(11-41)43-3)48-22-9-19-21(10-20(22)46-30)47-31-28(24(12-42)44-4)17-8-15(33(35,36)37)7-14(2)25(17)29(31)45-19;1-35-23(11-33)25-15-5-3-14(32)8-18(15)28-29(25)39-22-9-19-21(10-20(22)38-28)40-30-26(24(12-34)36-2)17-7-13(31)4-6-16(17)27(30)37-19;1-35-23(11-33)25-15-5-3-13(31)7-17(15)27-29(25)39-21-9-20-22(10-19(21)37-27)40-30-26(24(12-34)36-2)16-6-4-14(32)8-18(16)28(30)38-20/h4-19H,1H3;4-19H,1H3;3-18H;4-19H,1H3;4-19H,1H3;5-10H,1-2H3;2*3-10H/b42-40+,43-41-;38-36+,39-37-;33-29-,34-30+;38-36+,39-37-;42-34+,43-35-;27-23+,28-24-;25-23+,26-24-;25-23-,26-24+.

Question 4

What are the key properties of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine?

Accepted Answer

(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine has a molecular weight of 4998.61 g/mol, XLogP of 73.28, 10 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine is sourced from PubChem (CID 172985804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine
PubChem CID	172985804
Molecular Formula	C302H120F26N54
Molecular Weight	4998.61 g/mol
Exact Mass	4995.06
IUPAC Name	(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;10-N,12-N-diisocyano-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-diimine
SMILES	[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2cc3cc4nc5c(cc4cc3nc21)-c1ccc(-c2ccc(C)c(F)c2)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3cc4nc5c(nc4cc3nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-5.[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)cc(C)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C)cc1C(F)(F)F)/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(F)cc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2cc3c(cc12)/c(=N/[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc13
InChI	InChI=1S/C46H19F5N6.C44H19F3N8.C42H16F2N8.C40H19F3N4.C36H19F3N4.C34H12F6N8.2C30H8F2N8/c1-22-4-5-25(16-36(22)47)23-6-9-29-31(12-23)42(40(20-52)54-2)44-33(29)14-27-18-39-28(19-38(27)56-44)15-34-30-10-7-24(26-8-11-35(37(48)17-26)46(49,50)51)13-32(30)43(45(34)57-39)41(21-53)55-3;1-22-4-6-23(7-5-22)25-10-14-28-30(16-25)38(36(20-48)50-2)42-40(28)52-32-18-33-35(19-34(32)54-42)55-43-39(37(21-49)51-3)31-17-26(11-15-29(31)41(43)53-33)24-8-12-27(13-9-24)44(45,46)47;1-47-29(19-45)33-27-17-23(43)13-15-25(27)35-41(33)51-39-31(21-9-5-3-6-10-21)38-40(32(37(39)49-35)22-11-7-4-8-12-22)52-42-34(30(20-46)48-2)28-18-24(44)14-16-26(28)36(42)50-38;1-22-4-6-23(7-5-22)25-10-14-28-30-18-31-29-15-11-26(24-8-12-27(13-9-24)40(41,42)43)17-33(29)39(37(21-45)47-3)35(31)19-34(30)38(32(28)16-25)36(20-44)46-2;1-20-4-6-21(7-5-20)23-10-14-26-28-18-29-27-15-11-24(22-8-12-25(13-9-22)36(37,38)39)17-31(27)35(43-41-3)33(29)19-32(28)34(42-40-2)30(26)16-23;1-13-5-16-26(18(6-13)34(38,39)40)30-32(27(16)23(11-41)43-3)48-22-9-19-21(10-20(22)46-30)47-31-28(24(12-42)44-4)17-8-15(33(35,36)37)7-14(2)25(17)29(31)45-19;1-35-23(11-33)25-15-5-3-14(32)8-18(15)28-29(25)39-22-9-19-21(10-20(22)38-28)40-30-26(24(12-34)36-2)17-7-13(31)4-6-16(17)27(30)37-19;1-35-23(11-33)25-15-5-3-13(31)7-17(15)27-29(25)39-21-9-20-22(10-19(21)37-27)40-30-26(24(12-34)36-2)16-6-4-14(32)8-18(16)28(30)38-20/h4-19H,1H3;4-19H,1H3;3-18H;4-19H,1H3;4-19H,1H3;5-10H,1-2H3;2*3-10H/b42-40+,43-41-;38-36+,39-37-;33-29-,34-30+;38-36+,39-37-;42-34+,43-35-;27-23+,28-24-;25-23+,26-24-;25-23-,26-24+
InChIKey	KBIAFURALQWWAA-OYYNAQSBSA-N
XLogP	73.28
TPSA	711.12 Å²
H-Bond Donors
H-Bond Acceptors	38
Rotatable Bonds	10
Heavy Atoms	382
Complexity	—

Rule	Value
MW ≤ 500	4998.61
LogP ≤ 5	73.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions