(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C190H64F8N38O2 — CID 159793938

About (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 159793938) has the molecular formula C190H64F8N38O2 and a molecular weight of 3062.85 g/mol. Its IUPAC name is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
• PubChem CID: 159793938
• Molecular Formula: C190H64F8N38O2
• Molecular Weight: 3062.85 g/mol
• Exact Mass: 3060.59
• IUPAC Name: (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(F)cc1)=C3C#N.[C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)cc1)=C3C#N.[C-]#[N+]C1=C(c2cccc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1cccc(C#N)c1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
• InChI: InChI=1S/C58H22F6N10O2.2C34H10N8.C32H10F2N6.C32H12N6/c1-69-37-24-35(25-38(26-37)70-2)41(29-67)48-50(44-10-6-8-20-74-44)56(72-4)53-46(34-13-17-40(18-14-34)76-58(62,63)64)52-49(45(51(48)53)33-11-15-39(16-12-33)75-57(59,60)61)42(30-68)47(43-9-5-7-19-73-43)54(52)55(71-3)36-22-31(27-65)21-32(23-36)28-66;1-39-22-11-9-21(10-12-22)31-33(29(18-38)41-3)25-13-23-24(14-26(25)34(31)42-4)32(28(17-37)40-2)30(27(23)16-36)20-7-5-19(15-35)6-8-20;1-39-22-10-6-9-21(12-22)31-33(29(18-38)41-3)25-13-23-24(14-26(25)34(31)42-4)32(28(17-37)40-2)30(27(23)16-36)20-8-5-7-19(11-20)15-35;1-38-26(15-36)30-22-13-24-23(12-21(22)25(14-35)28(30)17-4-8-19(33)9-5-17)31(27(16-37)39-2)29(32(24)40-3)18-6-10-20(34)11-7-18;1-36-26(17-34)30-22-15-24-23(14-21(22)25(16-33)28(30)19-10-6-4-7-11-19)31(27(18-35)37-2)29(32(24)38-3)20-12-8-5-9-13-20/h5-26H;2*5-14H;4-13H;4-15H/b48-41+,55-54-;2*32-28+,33-29-;2*30-26+,31-27-
• InChIKey: NIXRVJQJPPNLSJ-IMAYYZGISA-N
• XLogP: 45.02
• TPSA: 550.94 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3062.85
LogP ≤ 5	45.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The IUPAC name of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 159793938) is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(F)cc1)=C3C#N.[C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)cc1)=C3C#N.[C-]#[N+]C1=C(c2cccc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1cccc(C#N)c1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.

What is the InChIKey of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The InChIKey is NIXRVJQJPPNLSJ-IMAYYZGISA-N. The full InChI is InChI=1S/C58H22F6N10O2.2C34H10N8.C32H10F2N6.C32H12N6/c1-69-37-24-35(25-38(26-37)70-2)41(29-67)48-50(44-10-6-8-20-74-44)56(72-4)53-46(34-13-17-40(18-14-34)76-58(62,63)64)52-49(45(51(48)53)33-11-15-39(16-12-33)75-57(59,60)61)42(30-68)47(43-9-5-7-19-73-43)54(52)55(71-3)36-22-31(27-65)21-32(23-36)28-66;1-39-22-11-9-21(10-12-22)31-33(29(18-38)41-3)25-13-23-24(14-26(25)34(31)42-4)32(28(17-37)40-2)30(27(23)16-36)20-7-5-19(15-35)6-8-20;1-39-22-10-6-9-21(12-22)31-33(29(18-38)41-3)25-13-23-24(14-26(25)34(31)42-4)32(28(17-37)40-2)30(27(23)16-36)20-8-5-7-19(11-20)15-35;1-38-26(15-36)30-22-13-24-23(12-21(22)25(14-35)28(30)17-4-8-19(33)9-5-17)31(27(16-37)39-2)29(32(24)40-3)18-6-10-20(34)11-7-18;1-36-26(17-34)30-22-15-24-23(14-21(22)25(16-33)28(30)19-10-6-4-7-11-19)31(27(18-35)37-2)29(32(24)38-3)20-12-8-5-9-13-20/h5-26H;2*5-14H;4-13H;4-15H/b48-41+,55-54-;2*32-28+,33-29-;2*30-26+,31-27-.

What are the key properties of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 3062.85 g/mol, XLogP of 45.02, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-5-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 159793938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).