(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile

C140H34F20N30O2 — CID 161303125

IUPAC(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1C(F)=C([N+]#[C-])c2c1c(-c1ccccn1)c1c(c2-c2ccccn2)C(=C(C#N)C#N)C(F)=C1C#N.[C-]#[N+]C1=C(F)/C(=C(/C#N)[N+]#[C-])c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)C(C#N)=C(F)C1=C(C#N)C#N.[C-]#[N+]C1=C(c2c(F)c(F)c(F)c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1c(F)c(F)c(F)c(F)c1F)=C3C#N.[C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)c2ccc([N+]#[C-])cn2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1ccc(C#N)cn1)C(c1ccc(C#N)cc1)=C3C#N
InChIInChI=1S/C44H16N10.C34H8F8N6O2.C32H2F10N6.C30H8F2N8/c1-49-29-12-10-28(11-13-29)40-41(36(22-48)37-16-14-30(50-2)24-54-37)33-17-31-32(18-34(33)43(40)51-3)42(44(52-4)38-15-7-26(20-46)23-53-38)39(35(31)21-47)27-8-5-25(19-45)6-9-27;1-47-21(14-46)26-28-22(15-5-3-7-18(9-15)49-33(37,38)39)25-20(13-45)30(35)24(17(11-43)12-44)27(25)23(29(28)32(48-2)31(26)36)16-6-4-8-19(10-16)50-34(40,41)42;1-46-14(7-44)16-10-5-12-11(4-9(10)13(6-43)18(16)20-22(33)26(37)30(41)27(38)23(20)34)17(15(8-45)47-2)19(32(12)48-3)21-24(35)28(39)31(42)29(40)25(21)36;1-36-29-25-22(18-9-5-7-11-40-18)23-19(15(12-33)13-34)27(31)16(14-35)20(23)21(17-8-4-6-10-39-17)24(25)26(28(29)32)30(37-2)38-3/h5-18,23-24H;3-10H;4-5H;4-11H/b41-36-,44-42+;26-21-;16-14+,17-15-;
InChIKeyVHWQITPGMBRJMU-IFZIOUPJSA-N
MW2547.98 g/mol
LogP34.90
Rot. Bonds12

About (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile

(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile (PubChem CID 161303125) has the molecular formula C140H34F20N30O2 and a molecular weight of 2547.98 g/mol. Its IUPAC name is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile
PubChem CID161303125
Molecular FormulaC140H34F20N30O2
Molecular Weight2547.98 g/mol
Exact Mass2546.32
IUPAC Name(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1C(F)=C([N+]#[C-])c2c1c(-c1ccccn1)c1c(c2-c2ccccn2)C(=C(C#N)C#N)C(F)=C1C#N.[C-]#[N+]C1=C(F)/C(=C(/C#N)[N+]#[C-])c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)C(C#N)=C(F)C1=C(C#N)C#N.[C-]#[N+]C1=C(c2c(F)c(F)c(F)c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1c(F)c(F)c(F)c(F)c1F)=C3C#N.[C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)c2ccc([N+]#[C-])cn2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1ccc(C#N)cn1)C(c1ccc(C#N)cc1)=C3C#N
InChIInChI=1S/C44H16N10.C34H8F8N6O2.C32H2F10N6.C30H8F2N8/c1-49-29-12-10-28(11-13-29)40-41(36(22-48)37-16-14-30(50-2)24-54-37)33-17-31-32(18-34(33)43(40)51-3)42(44(52-4)38-15-7-26(20-46)23-53-38)39(35(31)21-47)27-8-5-25(19-45)6-9-27;1-47-21(14-46)26-28-22(15-5-3-7-18(9-15)49-33(37,38)39)25-20(13-45)30(35)24(17(11-43)12-44)27(25)23(29(28)32(48-2)31(26)36)16-6-4-8-19(10-16)50-34(40,41)42;1-46-14(7-44)16-10-5-12-11(4-9(10)13(6-43)18(16)20-22(33)26(37)30(41)27(38)23(20)34)17(15(8-45)47-2)19(32(12)48-3)21-24(35)28(39)31(42)29(40)25(21)36;1-36-29-25-22(18-9-5-7-11-40-18)23-19(15(12-33)13-34)27(31)16(14-35)20(23)21(17-8-4-6-10-39-17)24(25)26(28(29)32)30(37-2)38-3/h5-18,23-24H;3-10H;4-5H;4-11H/b41-36-,44-42+;26-21-;16-14+,17-15-;
InChIKeyVHWQITPGMBRJMU-IFZIOUPJSA-N
XLogP34.90
TPSA455.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002547.98
LogP ≤ 534.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile?
The IUPAC name of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile (CID 161303125) is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile.
What is the SMILES notation for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile?
The canonical SMILES for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1C(F)=C([N+]#[C-])c2c1c(-c1ccccn1)c1c(c2-c2ccccn2)C(=C(C#N)C#N)C(F)=C1C#N.[C-]#[N+]C1=C(F)/C(=C(/C#N)[N+]#[C-])c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)C(C#N)=C(F)C1=C(C#N)C#N.[C-]#[N+]C1=C(c2c(F)c(F)c(F)c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1c(F)c(F)c(F)c(F)c1F)=C3C#N.[C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)c2ccc([N+]#[C-])cn2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1ccc(C#N)cn1)C(c1ccc(C#N)cc1)=C3C#N.
What is the InChIKey of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile?
The InChIKey is VHWQITPGMBRJMU-IFZIOUPJSA-N. The full InChI is InChI=1S/C44H16N10.C34H8F8N6O2.C32H2F10N6.C30H8F2N8/c1-49-29-12-10-28(11-13-29)40-41(36(22-48)37-16-14-30(50-2)24-54-37)33-17-31-32(18-34(33)43(40)51-3)42(44(52-4)38-15-7-26(20-46)23-53-38)39(35(31)21-47)27-8-5-25(19-45)6-9-27;1-47-21(14-46)26-28-22(15-5-3-7-18(9-15)49-33(37,38)39)25-20(13-45)30(35)24(17(11-43)12-44)27(25)23(29(28)32(48-2)31(26)36)16-6-4-8-19(10-16)50-34(40,41)42;1-46-14(7-44)16-10-5-12-11(4-9(10)13(6-43)18(16)20-22(33)26(37)30(41)27(38)23(20)34)17(15(8-45)47-2)19(32(12)48-3)21-24(35)28(39)31(42)29(40)25(21)36;1-36-29-25-22(18-9-5-7-11-40-18)23-19(15(12-33)13-34)27(31)16(14-35)20(23)21(17-8-4-6-10-39-17)24(25)26(28(29)32)30(37-2)38-3/h5-18,23-24H;3-10H;4-5H;4-11H/b41-36-,44-42+;26-21-;16-14+,17-15-;.
What are the key properties of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile?
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile has a molecular weight of 2547.98 g/mol, XLogP of 34.90, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;6-[(E)-[(5E)-3-cyano-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]pyridine-3-carbonitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile is sourced from PubChem (CID 161303125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).