(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide

C176H85F17N20O4 — CID 172920136

About (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide (PubChem CID 172920136) has the molecular formula C176H85F17N20O4 and a molecular weight of 2866.72 g/mol. Its IUPAC name is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide.

Molecular Properties

• 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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
• PubChem CID: 172920136
• Molecular Formula: C176H85F17N20O4
• Molecular Weight: 2866.72 g/mol
• Exact Mass: 2864.68
• 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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-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\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(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2cc(Oc3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc4c3cc12
• InChI: InChI=1S/C42H23F3N4.C40H19F3N4O2.C36H19F3N4O2.C30H15F3N4.C28H9F5N4/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;1-20-3-7-22(8-4-20)44-25-12-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-25)26-13-11-24(15-30(26)34(32)42-19-40)45-23-9-5-21(6-10-23)36(37,38)39;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/h3-22H,1H3;4-19H,1H3;3-18H,1H3;6-11H,1-3H3;4-9H,1H3/b48-40+,49-41+;38-36+,39-37-;42-34+,43-35+;28-22+,29-23-;20-18+,21-19-
• InChIKey: VNMRHWBRJUQNKY-JFVBFMHUSA-N
• XLogP: 46.44
• TPSA: 311.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2866.72
LogP ≤ 5	46.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide (CID 172920136) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide.

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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-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\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(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3c(-c3ccccc3)c12.[C-]#[N+]/N=c1\c2cc(Oc3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc4c3cc12.

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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

The InChIKey is VNMRHWBRJUQNKY-JFVBFMHUSA-N. The full InChI is InChI=1S/C42H23F3N4.C40H19F3N4O2.C36H19F3N4O2.C30H15F3N4.C28H9F5N4/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;1-20-3-7-22(8-4-20)44-25-12-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-25)26-13-11-24(15-30(26)34(32)42-19-40)45-23-9-5-21(6-10-23)36(37,38)39;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/h3-22H,1H3;4-19H,1H3;3-18H,1H3;6-11H,1-3H3;4-9H,1H3/b48-40+,49-41+;38-36+,39-37-;42-34+,43-35+;28-22+,29-23-;20-18+,21-19-.

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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-5,11-difluoro-8-methyl-2-(trifluoromethyl)indeno[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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide has a molecular weight of 2866.72 g/mol, XLogP of 46.44, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

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;(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;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide is sourced from PubChem (CID 172920136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).