5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile

C166H48F14N34O2 — CID 158632898

IUPAC5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(F)=C3C#N.[C-]#[N+]C1=C([N+]#[C-])c2cc3c(cc2/C1=C(\C#N)c1cc([N+]#[C-])cc([N+]#[C-])c1)C(C#N)=C(C#N)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C48H16F6N8O2.C48H16F6N8.C36H8N10.C34H8F2N8/c1-59-31-18-29(19-32(20-31)60-2)33(23-57)37-36(28-13-9-6-10-14-28)44(62-4)42-40(37)45(63-47(49,50)51)38-34(24-58)35(27-11-7-5-8-12-27)39(41(38)46(42)64-48(52,53)54)43(61-3)30-16-25(21-55)15-26(17-30)22-56;1-59-31-18-29(19-32(20-31)60-2)33(23-57)37-36(28-13-9-6-10-14-28)46(62-4)42-39(37)43(47(49,50)51)38-34(24-58)35(27-11-7-5-8-12-27)41(40(38)44(42)48(52,53)54)45(61-3)30-16-25(21-55)15-26(17-30)22-56;1-42-23-9-21(10-24(11-23)43-2)29(16-39)32-27-12-25-26(13-28(27)35(45-4)36(32)46-5)33(31(18-41)30(25)17-40)34(44-3)22-7-19(14-37)6-20(8-22)15-38;1-41-21-8-19(9-22(10-21)42-2)27(15-39)29-25-11-23-24(12-26(25)34(44-4)32(29)36)30(31(35)28(23)16-40)33(43-3)20-6-17(13-37)5-18(7-20)14-38/h5-20H;5-20H;6-13H;5-12H/b37-33+,43-39-;37-33+,45-41-;32-29-,34-33+;29-27-,33-30+
InChIKeyHZKJCQDDARTGTK-WLBXYNGTSA-N
MW2816.42 g/mol
LogP42.47
Rot. Bonds14

About 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile (PubChem CID 158632898) has the molecular formula C166H48F14N34O2 and a molecular weight of 2816.42 g/mol. Its IUPAC name is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile
PubChem CID158632898
Molecular FormulaC166H48F14N34O2
Molecular Weight2816.42 g/mol
Exact Mass2814.45
IUPAC Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(F)=C3C#N.[C-]#[N+]C1=C([N+]#[C-])c2cc3c(cc2/C1=C(\C#N)c1cc([N+]#[C-])cc([N+]#[C-])c1)C(C#N)=C(C#N)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C48H16F6N8O2.C48H16F6N8.C36H8N10.C34H8F2N8/c1-59-31-18-29(19-32(20-31)60-2)33(23-57)37-36(28-13-9-6-10-14-28)44(62-4)42-40(37)45(63-47(49,50)51)38-34(24-58)35(27-11-7-5-8-12-27)39(41(38)46(42)64-48(52,53)54)43(61-3)30-16-25(21-55)15-26(17-30)22-56;1-59-31-18-29(19-32(20-31)60-2)33(23-57)37-36(28-13-9-6-10-14-28)46(62-4)42-39(37)43(47(49,50)51)38-34(24-58)35(27-11-7-5-8-12-27)41(40(38)44(42)48(52,53)54)45(61-3)30-16-25(21-55)15-26(17-30)22-56;1-42-23-9-21(10-24(11-23)43-2)29(16-39)32-27-12-25-26(13-28(27)35(45-4)36(32)46-5)33(31(18-41)30(25)17-40)34(44-3)22-7-19(14-37)6-20(8-22)15-38;1-41-21-8-19(9-22(10-21)42-2)27(15-39)29-25-11-23-24(12-26(25)34(44-4)32(29)36)30(31(35)28(23)16-40)33(43-3)20-6-17(13-37)5-18(7-20)14-38/h5-20H;5-20H;6-13H;5-12H/b37-33+,43-39-;37-33+,45-41-;32-29-,34-33+;29-27-,33-30+
InChIKeyHZKJCQDDARTGTK-WLBXYNGTSA-N
XLogP42.47
TPSA497.01 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002816.42
LogP ≤ 542.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile with MolForge

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Related Compounds

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trifluoromethoxy)-s-indacene-1-carbonitrile;(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 165098958
5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 153492806
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 162030772
5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 153492814
(3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile
CID 159426763
5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-cyanophenyl)-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile;5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile;5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 160556782
(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-2,6-difluoro-7-isocyano-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-6,7-diisocyano-4,8-bis(trifluoromethyl)-s-indacene-1,2-dicarbonitrile;(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-7-isocyano-6-methyl-2-(trifluoromethoxy)-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-7-isocyano-6-methyl-2,4,8-tris(trifluoromethyl)-s-indacene-1-carbonitrile
CID 157491763
5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 170527159
(3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile
CID 158200858
5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;4-[(3E,5E)-1-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-(3,4-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,2-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 165054826
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,5,8-tetracarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,5-dicarbonitrile
CID 159801933
(3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489523

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile?
The IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile (CID 158632898) is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile.
What is the SMILES notation for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile?
The canonical SMILES for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile is [C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(F)=C3C#N.[C-]#[N+]C1=C([N+]#[C-])c2cc3c(cc2/C1=C(\C#N)c1cc([N+]#[C-])cc([N+]#[C-])c1)C(C#N)=C(C#N)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile?
The InChIKey is HZKJCQDDARTGTK-WLBXYNGTSA-N. The full InChI is InChI=1S/C48H16F6N8O2.C48H16F6N8.C36H8N10.C34H8F2N8/c1-59-31-18-29(19-32(20-31)60-2)33(23-57)37-36(28-13-9-6-10-14-28)44(62-4)42-40(37)45(63-47(49,50)51)38-34(24-58)35(27-11-7-5-8-12-27)39(41(38)46(42)64-48(52,53)54)43(61-3)30-16-25(21-55)15-26(17-30)22-56;1-59-31-18-29(19-32(20-31)60-2)33(23-57)37-36(28-13-9-6-10-14-28)46(62-4)42-39(37)43(47(49,50)51)38-34(24-58)35(27-11-7-5-8-12-27)41(40(38)44(42)48(52,53)54)45(61-3)30-16-25(21-55)15-26(17-30)22-56;1-42-23-9-21(10-24(11-23)43-2)29(16-39)32-27-12-25-26(13-28(27)35(45-4)36(32)46-5)33(31(18-41)30(25)17-40)34(44-3)22-7-19(14-37)6-20(8-22)15-38;1-41-21-8-19(9-22(10-21)42-2)27(15-39)29-25-11-23-24(12-26(25)34(44-4)32(29)36)30(31(35)28(23)16-40)33(43-3)20-6-17(13-37)5-18(7-20)14-38/h5-20H;5-20H;6-13H;5-12H/b37-33+,43-39-;37-33+,45-41-;32-29-,34-33+;29-27-,33-30+.
What are the key properties of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile?
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile has a molecular weight of 2816.42 g/mol, XLogP of 42.47, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile is sourced from PubChem (CID 158632898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).