(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

C162H48F14N36O2 — CID 159801933

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccccc1)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(C#N)=C(c1ccccc1)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)/C(=C(\C#N)[N+]#[C-])C(c2ccccc2)=C1C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccc2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ncccn2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ncccn1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C28H8N10/c1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)31(47-33(35,36)37)26-20(14-42)24(18-11-7-4-8-12-18)28(22(16-44)46-2)30(26)32(25)48-34(38,39)40;1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)31(33(35,36)37)26-20(14-42)24(18-11-7-4-8-12-18)28(22(16-44)46-2)30(26)32(25)34(38,39)40;1-41-25(17-39)33-27(19-9-5-3-6-10-19)21(13-35)29-24(16-38)32-30(23(15-37)31(29)33)22(14-36)28(20-11-7-4-8-12-20)34(32)26(18-40)42-2;1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)31(33)26-20(14-36)24(18-11-7-4-8-12-18)28(22(16-38)40-2)30(26)32(25)34;1-33-21(13-31)23-17-9-16-18(10-15(17)19(11-29)25(23)27-35-5-3-6-36-27)24(22(14-32)34-2)26(20(16)12-30)28-37-7-4-8-38-28/h3-12H;3-12H;3-12H;3-12H;3-10H/b2*27-21-,28-22+;33-25-,34-26+;27-21-,28-22+;23-21-,24-22+
InChIKeyNJXFCYXEXDPOGZ-QYLRQVAOSA-N
MW2796.39 g/mol
LogP35.89
Rot. Bonds12

About (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

(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 (PubChem CID 159801933) has the molecular formula C162H48F14N36O2 and a molecular weight of 2796.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159801933
Molecular FormulaC162H48F14N36O2
Molecular Weight2796.39 g/mol
Exact Mass2794.45
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccccc1)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(C#N)=C(c1ccccc1)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)/C(=C(\C#N)[N+]#[C-])C(c2ccccc2)=C1C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccc2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ncccn2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ncccn1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C28H8N10/c1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)31(47-33(35,36)37)26-20(14-42)24(18-11-7-4-8-12-18)28(22(16-44)46-2)30(26)32(25)48-34(38,39)40;1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)31(33(35,36)37)26-20(14-42)24(18-11-7-4-8-12-18)28(22(16-44)46-2)30(26)32(25)34(38,39)40;1-41-25(17-39)33-27(19-9-5-3-6-10-19)21(13-35)29-24(16-38)32-30(23(15-37)31(29)33)22(14-36)28(20-11-7-4-8-12-20)34(32)26(18-40)42-2;1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)31(33)26-20(14-36)24(18-11-7-4-8-12-18)28(22(16-38)40-2)30(26)32(25)34;1-33-21(13-31)23-17-9-16-18(10-15(17)19(11-29)25(23)27-35-5-3-6-36-27)24(22(14-32)34-2)26(20(16)12-30)28-37-7-4-8-38-28/h3-12H;3-12H;3-12H;3-12H;3-10H/b2*27-21-,28-22+;33-25-,34-26+;27-21-,28-22+;23-21-,24-22+
InChIKeyNJXFCYXEXDPOGZ-QYLRQVAOSA-N
XLogP35.89
TPSA637.00 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002796.39
LogP ≤ 535.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile
CID 159755597
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile;(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile
CID 165008648
(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
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 155618527
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489519
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
(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
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 158868049
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile
CID 171763978
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
CID 157401923
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile
CID 171763991
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171763983

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccccc1)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c21)C(C#N)=C(c1ccccc1)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)/C(=C(\C#N)[N+]#[C-])C(c2ccccc2)=C1C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccc2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ncccn2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ncccn1)/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (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?
The InChIKey is NJXFCYXEXDPOGZ-QYLRQVAOSA-N. The full InChI is InChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C28H8N10/c1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)31(47-33(35,36)37)26-20(14-42)24(18-11-7-4-8-12-18)28(22(16-44)46-2)30(26)32(25)48-34(38,39)40;1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)31(33(35,36)37)26-20(14-42)24(18-11-7-4-8-12-18)28(22(16-44)46-2)30(26)32(25)34(38,39)40;1-41-25(17-39)33-27(19-9-5-3-6-10-19)21(13-35)29-24(16-38)32-30(23(15-37)31(29)33)22(14-36)28(20-11-7-4-8-12-20)34(32)26(18-40)42-2;1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)31(33)26-20(14-36)24(18-11-7-4-8-12-18)28(22(16-38)40-2)30(26)32(25)34;1-33-21(13-31)23-17-9-16-18(10-15(17)19(11-29)25(23)27-35-5-3-6-36-27)24(22(14-32)34-2)26(20(16)12-30)28-37-7-4-8-38-28/h3-12H;3-12H;3-12H;3-12H;3-10H/b2*27-21-,28-22+;33-25-,34-26+;27-21-,28-22+;23-21-,24-22+.
What are the key properties of (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?
(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 has a molecular weight of 2796.39 g/mol, XLogP of 35.89, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159801933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).