(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile

C110H6F10N38O2 — CID 158512252

About (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile (PubChem CID 158512252) has the molecular formula C110H6F10N38O2 and a molecular weight of 2081.50 g/mol. Its IUPAC name is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile.

Molecular Properties

• Compound Name: (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile
• PubChem CID: 158512252
• Molecular Formula: C110H6F10N38O2
• Molecular Weight: 2081.50 g/mol
• Exact Mass: 2080.14
• IUPAC Name: (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C(F)=C(C#N)c2cc3c(cc21)C(C#N)=C(F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(OC(F)(F)F)=C(C#N)c2cc3c(cc21)C(C#N)=C(OC(F)(F)F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(C#N)c2c(C#N)c3c(c(C#N)c2/C1=C(\C#N)[N+]#[C-])C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(C#N)c2c(F)c3c(c(F)c2/C1=C(\C#N)[N+]#[C-])C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(C#N)c2cc3c(cc2/C1=C(\C#N)[N+]#[C-])C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C24N10.C22H2F6N6O2.C22F2N8.C22H2N8.C20H2F2N6/c1-32-16(9-30)20-12(5-26)11(4-25)18-13(6-27)22-19(14(7-28)21(18)20)15(8-29)24(34-3)23(22)17(10-31)33-2;1-33-15(7-31)17-11-3-10-12(4-9(11)13(5-29)19(17)35-21(23,24)25)18(16(8-32)34-2)20(14(10)6-30)36-22(26,27)28;1-30-12(7-28)14-9(4-25)10(5-26)15-18(14)21(24)16-11(6-27)22(32-3)17(13(8-29)31-2)19(16)20(15)23;1-28-18(9-26)20-13-5-12-14(4-11(13)15(6-23)16(20)7-24)21(19(10-27)29-2)22(30-3)17(12)8-25;1-27-15(7-25)17-11-3-10-12(4-9(11)13(5-23)19(17)21)18(16(8-26)28-2)20(22)14(10)6-24/h;3-4H;;4-5H;3-4H/b20-16-,23-17-;17-15-,18-16+;14-12-,17-13-;20-18+,21-19-;17-15-,18-16+
• InChIKey: HLEXZYPJQIPAAV-PEDKHYPQSA-N
• XLogP: 21.94
• TPSA: 669.89 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 2
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.50
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile?

The IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile (CID 158512252) is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile.

What is the SMILES notation for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile?

The canonical SMILES for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile is [C-]#[N+]/C(C#N)=C1\C(F)=C(C#N)c2cc3c(cc21)C(C#N)=C(F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(OC(F)(F)F)=C(C#N)c2cc3c(cc21)C(C#N)=C(OC(F)(F)F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(C#N)c2c(C#N)c3c(c(C#N)c2/C1=C(\C#N)[N+]#[C-])C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(C#N)c2c(F)c3c(c(F)c2/C1=C(\C#N)[N+]#[C-])C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(C#N)c2cc3c(cc2/C1=C(\C#N)[N+]#[C-])C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-].

What is the InChIKey of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile?

The InChIKey is HLEXZYPJQIPAAV-PEDKHYPQSA-N. The full InChI is InChI=1S/C24N10.C22H2F6N6O2.C22F2N8.C22H2N8.C20H2F2N6/c1-32-16(9-30)20-12(5-26)11(4-25)18-13(6-27)22-19(14(7-28)21(18)20)15(8-29)24(34-3)23(22)17(10-31)33-2;1-33-15(7-31)17-11-3-10-12(4-9(11)13(5-29)19(17)35-21(23,24)25)18(16(8-32)34-2)20(14(10)6-30)36-22(26,27)28;1-30-12(7-28)14-9(4-25)10(5-26)15-18(14)21(24)16-11(6-27)22(32-3)17(13(8-29)31-2)19(16)20(15)23;1-28-18(9-26)20-13-5-12-14(4-11(13)15(6-23)16(20)7-24)21(19(10-27)29-2)22(30-3)17(12)8-25;1-27-15(7-25)17-11-3-10-12(4-9(11)13(5-23)19(17)21)18(16(8-26)28-2)20(22)14(10)6-24/h;3-4H;;4-5H;3-4H/b20-16-,23-17-;17-15-,18-16+;14-12-,17-13-;20-18+,21-19-;17-15-,18-16+.

What are the key properties of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile?

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile has a molecular weight of 2081.50 g/mol, XLogP of 21.94, 2 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile is sourced from PubChem (CID 158512252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).