(5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile

C48H16F8N8O2 — CID 146576324

IUPAC(5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile
SMILESN#CC1=C(c2ccc(OC(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)C3C(C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C48H16F8N8O2/c49-45-41-35(21-63)37(27-1-5-31(6-2-27)65-47(51,52)53)39(33(19-61)29-11-23(15-57)9-24(12-29)16-58)43(41)46(50)44-40(34(20-62)30-13-25(17-59)10-26(14-30)18-60)38(36(22-64)42(44)45)28-3-7-32(8-4-28)66-48(54,55)56/h1-14,33,39H/b40-34-
InChIKeyCYGXRHONPWFFNH-UQQUJRAVSA-N
MW888.69 g/mol
LogP10.97
Rot. Bonds7

About (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile

(5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile (PubChem CID 146576324) has the molecular formula C48H16F8N8O2 and a molecular weight of 888.69 g/mol. Its IUPAC name is (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name(5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile
PubChem CID146576324
Molecular FormulaC48H16F8N8O2
Molecular Weight888.69 g/mol
Exact Mass888.13
IUPAC Name(5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile
SMILESN#CC1=C(c2ccc(OC(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)C3C(C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C48H16F8N8O2/c49-45-41-35(21-63)37(27-1-5-31(6-2-27)65-47(51,52)53)39(33(19-61)29-11-23(15-57)9-24(12-29)16-58)43(41)46(50)44-40(34(20-62)30-13-25(17-59)10-26(14-30)18-60)38(36(22-64)42(44)45)28-3-7-32(8-4-28)66-48(54,55)56/h1-14,33,39H/b40-34-
InChIKeyCYGXRHONPWFFNH-UQQUJRAVSA-N
XLogP10.97
TPSA208.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.69
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
CID 167090896
(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
(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 129206135
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
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
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
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
CID 134300880
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
(3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 160597213
(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 155618528
(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile
CID 155618496

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
The IUPAC name of (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile (CID 146576324) is (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile is N#CC1=C(c2ccc(OC(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)C3C(C#N)c1cc(C#N)cc(C#N)c1.
What is the InChIKey of (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
The InChIKey is CYGXRHONPWFFNH-UQQUJRAVSA-N. The full InChI is InChI=1S/C48H16F8N8O2/c49-45-41-35(21-63)37(27-1-5-31(6-2-27)65-47(51,52)53)39(33(19-61)29-11-23(15-57)9-24(12-29)16-58)43(41)46(50)44-40(34(20-62)30-13-25(17-59)10-26(14-30)18-60)38(36(22-64)42(44)45)28-3-7-32(8-4-28)66-48(54,55)56/h1-14,33,39H/b40-34-.
What are the key properties of (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile?
(5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile has a molecular weight of 888.69 g/mol, XLogP of 10.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[cyano-(3,5-dicyanophenyl)methyl]-5-[cyano-(3,5-dicyanophenyl)methylidene]-4,8-difluoro-2,6-bis[4-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 146576324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).