Question 1

What is the IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 172988537) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Question 2

What is the SMILES notation for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2c(C)c3c(c(C)c21)-c1ccc(C)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2c(F)c3c(c(F)c21)-c1ccc(C)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(OC)cc2-c2cc3c(cc21)-c1cc(CO)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(Oc3ccc(C)cc3)ccc2-c2cc3c(cc21)-c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/N=C1\c2cc(Oc3ccc(C)cc3)ccc2-c2cc3c(cc21)-c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1/C3=C\C#N.[C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2cc(C)ccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2cc(F)ccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4cc(F)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2ccc(CO)cc2c2cc3/c(=N/C#N)c4ccc(OC)cc4c3cc12.[C-]#[N+]/N=c1\c2ccccc2c2c(-c3ccc(C)cc3)c3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3c(-c3ccc(C(F)(F)F)cc3)c12.

Question 3

What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

The InChIKey is YAOIKQGZIOAKGQ-GJVWULIYSA-N. The full InChI is InChI=1S/C42H23F3N4.C40H19F3N4O2.C37H18F6N4.C37H20F3N3O2.C36H19F3N4.C34H16F2N4.C30H15F3N4.C28H9F5N4.C28H14N4O2.C24H14N4O2/c1-24-8-6-11-26(18-24)28-14-16-31-33-22-36-38(37(25-9-4-3-5-10-25)39(33)41(49-47-2)34(31)20-28)32-17-15-29(21-35(32)40(36)48-23-46)27-12-7-13-30(19-27)42(43,44)45;1-22-4-8-24(9-5-22)48-26-12-14-28-30-18-35-31(19-34(30)38(32(28)16-26)36(20-44)46-2)29-15-13-27(17-33(29)39(35)37(21-45)47-3)49-25-10-6-23(7-11-25)40(41,42)43;1-19-7-9-20(10-8-19)28-30-24-5-3-4-6-26(24)35(47-45-2)33(30)29(21-11-13-22(14-12-21)36(38,39)40)31-25-16-15-23(37(41,42)43)17-27(25)34(32(28)31)46-18-44;1-21-3-7-23(8-4-21)44-26-12-14-28-33-19-31-29(15-16-41)30-17-25(45-24-9-5-22(6-10-24)37(38,39)40)11-13-27(30)32(31)20-35(33)36(43-42-2)34(28)18-26;1-20-13-15-24-26(17-20)35(43-41-2)33-29(22-11-7-4-8-12-22)30-25-16-14-23(36(37,38)39)18-27(25)34(42-19-40)32(30)28(31(24)33)21-9-5-3-6-10-21;1-38-40-34-26-17-22(36)13-15-24(26)30-27(19-8-4-2-5-9-19)31-29(28(32(30)34)20-10-6-3-7-11-20)23-14-12-21(35)16-25(23)33(31)39-18-37;1-14-6-8-18-20(10-14)28(22(12-34)36-4)26-16(3)25-19-9-7-17(30(31,32)33)11-21(19)29(23(13-35)37-5)27(25)15(2)24(18)26;1-12-4-6-14-16(8-12)20(18(10-34)36-2)24-22(14)26(29)25-21(19(11-35)37-3)17-9-13(28(31,32)33)5-7-15(17)23(25)27(24)30;1-31-25(12-29)27-17-6-4-15(14-33)8-19(17)21-10-24-22(11-23(21)27)20-9-16(34-3)5-7-18(20)28(24)26(13-30)32-2;1-26-28-24-16-5-3-13(11-29)7-17(16)19-9-21-20(10-22(19)24)18-8-14(30-2)4-6-15(18)23(21)27-12-25/h3-22H,1H3;4-19H,1H3;3-17H,1H3;3-15,17-20H,1H3;3-18H,1H3;2-17H;6-11H,1-3H3;4-9H,1H3;4-11,33H,14H2,3H3;3-10,29H,11H2,2H3/b48-40+,49-41+;38-36+,39-37-;46-34+,47-35+;29-15+,43-36+;42-34+,43-35+;39-33+,40-34+;28-22+,29-23-;20-18+,21-19-;27-25+,28-26-;27-23+,28-24+.

Question 4

What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

Accepted Answer

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 5410.24 g/mol, XLogP of 83.60, 21 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 172988537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID	172988537
Molecular Formula	C336H167F28N39O8
Molecular Weight	5410.24 g/mol
Exact Mass	5406.34
IUPAC Name	(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,8,11-trimethyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(12E)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-methyl-5,11-diphenyl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;(2Z)-2-[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]acetonitrile;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide;[(6E)-6-isocyanoimino-11-(4-methylphenyl)-2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES	[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2c(C)c3c(c(C)c21)-c1ccc(C)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2c(F)c3c(c(F)c21)-c1ccc(C)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(OC)cc2-c2cc3c(cc21)-c1cc(CO)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(Oc3ccc(C)cc3)ccc2-c2cc3c(cc21)-c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/N=C1\c2cc(Oc3ccc(C)cc3)ccc2-c2cc3c(cc21)-c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1/C3=C\C#N.[C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2cc(C)ccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2cc(F)ccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4cc(F)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2ccc(CO)cc2c2cc3/c(=N/C#N)c4ccc(OC)cc4c3cc12.[C-]#[N+]/N=c1\c2ccccc2c2c(-c3ccc(C)cc3)c3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3c(-c3ccc(C(F)(F)F)cc3)c12
InChI	InChI=1S/C42H23F3N4.C40H19F3N4O2.C37H18F6N4.C37H20F3N3O2.C36H19F3N4.C34H16F2N4.C30H15F3N4.C28H9F5N4.C28H14N4O2.C24H14N4O2/c1-24-8-6-11-26(18-24)28-14-16-31-33-22-36-38(37(25-9-4-3-5-10-25)39(33)41(49-47-2)34(31)20-28)32-17-15-29(21-35(32)40(36)48-23-46)27-12-7-13-30(19-27)42(43,44)45;1-22-4-8-24(9-5-22)48-26-12-14-28-30-18-35-31(19-34(30)38(32(28)16-26)36(20-44)46-2)29-15-13-27(17-33(29)39(35)37(21-45)47-3)49-25-10-6-23(7-11-25)40(41,42)43;1-19-7-9-20(10-8-19)28-30-24-5-3-4-6-26(24)35(47-45-2)33(30)29(21-11-13-22(14-12-21)36(38,39)40)31-25-16-15-23(37(41,42)43)17-27(25)34(32(28)31)46-18-44;1-21-3-7-23(8-4-21)44-26-12-14-28-33-19-31-29(15-16-41)30-17-25(45-24-9-5-22(6-10-24)37(38,39)40)11-13-27(30)32(31)20-35(33)36(43-42-2)34(28)18-26;1-20-13-15-24-26(17-20)35(43-41-2)33-29(22-11-7-4-8-12-22)30-25-16-14-23(36(37,38)39)18-27(25)34(42-19-40)32(30)28(31(24)33)21-9-5-3-6-10-21;1-38-40-34-26-17-22(36)13-15-24(26)30-27(19-8-4-2-5-9-19)31-29(28(32(30)34)20-10-6-3-7-11-20)23-14-12-21(35)16-25(23)33(31)39-18-37;1-14-6-8-18-20(10-14)28(22(12-34)36-4)26-16(3)25-19-9-7-17(30(31,32)33)11-21(19)29(23(13-35)37-5)27(25)15(2)24(18)26;1-12-4-6-14-16(8-12)20(18(10-34)36-2)24-22(14)26(29)25-21(19(11-35)37-3)17-9-13(28(31,32)33)5-7-15(17)23(25)27(24)30;1-31-25(12-29)27-17-6-4-15(14-33)8-19(17)21-10-24-22(11-23(21)27)20-9-16(34-3)5-7-18(20)28(24)26(13-30)32-2;1-26-28-24-16-5-3-13(11-29)7-17(16)19-9-21-20(10-22(19)24)18-8-14(30-2)4-6-15(18)23(21)27-12-25/h3-22H,1H3;4-19H,1H3;3-17H,1H3;3-15,17-20H,1H3;3-18H,1H3;2-17H;6-11H,1-3H3;4-9H,1H3;4-11,33H,14H2,3H3;3-10,29H,11H2,2H3/b48-40+,49-41+;38-36+,39-37-;46-34+,47-35+;29-15+,43-36+;42-34+,43-35+;39-33+,40-34+;28-22+,29-23-;20-18+,21-19-;27-25+,28-26-;27-23+,28-24+
InChIKey	YAOIKQGZIOAKGQ-GJVWULIYSA-N
XLogP	83.60
TPSA	625.90 Å²
H-Bond Donors	2
H-Bond Acceptors	33
Rotatable Bonds	21
Heavy Atoms	411
Complexity	—

Rule	Value
MW ≤ 500	5410.24
LogP ≤ 5	83.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions