C216H96F16N24 — CID 172966928
[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3-fluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 172966928) has the molecular formula C216H96F16N24 and a molecular weight of 3331.28 g/mol. Its IUPAC name is [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3-fluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.
| Compound Name | [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3-fluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide |
|---|---|
| PubChem CID | 172966928 |
| Molecular Formula | C216H96F16N24 |
| Molecular Weight | 3331.28 g/mol |
| Exact Mass | 3328.80 |
| IUPAC Name | [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3-fluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide |
| SMILES | [C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(-c4ccccc4)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc4ccccc24)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(-c3cccc(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(F)c5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(-c3cccc4ccccc34)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12 |
| InChI | InChI=1S/C39H17F3N4.C38H16F2N4.C37H15F3N4.C35H17F3N4.C34H16F2N4.C33H15F3N4/c1-45-35(20-43)37-31-16-25(24-10-8-23(9-11-24)22-6-4-3-5-7-22)12-14-27(31)29-18-34-30(19-33(29)37)28-15-13-26(39(40,41)42)17-32(28)38(34)36(21-44)46-2;1-43-35(19-41)37-31-15-23(21-5-3-7-25(39)13-21)9-11-27(31)29-18-34-30(17-33(29)37)28-12-10-24(22-6-4-8-26(40)14-22)16-32(28)38(34)36(20-42)44-2;1-43-33(18-41)35-29-14-21(24-9-5-7-20-6-3-4-8-23(20)24)10-12-25(29)27-16-32-28(17-31(27)35)26-13-11-22(37(38,39)40)15-30(26)36(32)34(19-42)44-2;1-40-42-34-29-15-23(22-9-7-21(8-10-22)20-5-3-2-4-6-20)11-13-25(29)28-17-31-27(18-32(28)34)26-14-12-24(35(36,37)38)16-30(26)33(31)41-19-39;1-38-40-34-30-15-22(20-5-3-7-24(36)13-20)9-11-26(30)28-16-31-27(17-32(28)34)25-10-8-21(14-29(25)33(31)39-18-37)19-4-2-6-23(35)12-19;1-38-40-32-27-13-19(22-8-4-6-18-5-2-3-7-21(18)22)9-11-23(27)26-15-29-25(16-30(26)32)24-12-10-20(33(34,35)36)14-28(24)31(29)39-17-37/h3-19H;3-18H;3-17H;2-18H;2-17H;2-16H/b37-35+,38-36-;37-35-,38-36+;35-33+,36-34-;41-33+,42-34+;39-33+,40-34+;39-31+,40-32+ |
| InChIKey | CDMRFPYPHBIRMA-LUPDTLISSA-N |
| XLogP | 54.64 |
| TPSA | 327.51 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 256 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3331.28 |
| LogP ≤ 5 | 54.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |