2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile

C39H3F18N9 — CID 174342187

IUPAC2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c2C#N)C1=C(C#N)c1c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c1C#N)c1c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C39H3F18N9/c40-34(41,42)22-1-13(4-58)25(19(10-64)31(22)37(49,50)51)16(7-61)28-29(17(8-62)26-14(5-59)2-23(35(43,44)45)32(20(26)11-65)38(52,53)54)30(28)18(9-63)27-15(6-60)3-24(36(46,47)48)33(21(27)12-66)39(55,56)57/h1-3H/b28-16-,29-17-,30-18-
InChIKeyLEODWIRNCSMBNQ-GRPVWXCKSA-N
MW939.48 g/mol
LogP11.28
Rot. Bonds3

About 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile

2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 174342187) has the molecular formula C39H3F18N9 and a molecular weight of 939.48 g/mol. Its IUPAC name is 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
PubChem CID174342187
Molecular FormulaC39H3F18N9
Molecular Weight939.48 g/mol
Exact Mass939.02
IUPAC Name2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c2C#N)C1=C(C#N)c1c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c1C#N)c1c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C39H3F18N9/c40-34(41,42)22-1-13(4-58)25(19(10-64)31(22)37(49,50)51)16(7-61)28-29(17(8-62)26-14(5-59)2-23(35(43,44)45)32(20(26)11-65)38(52,53)54)30(28)18(9-63)27-15(6-60)3-24(36(46,47)48)33(21(27)12-66)39(55,56)57/h1-3H/b28-16-,29-17-,30-18-
InChIKeyLEODWIRNCSMBNQ-GRPVWXCKSA-N
XLogP11.28
TPSA214.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.48
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

2-[(E)-cyano-[2,3-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689896
4-[cyano-[3,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690037
4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690036
4-[(Z)-cyano-[2,3-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689992
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 176690314
4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690200
4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 162523543
(3Z,6Z)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690252
(3Z,6E)-3,6-bis[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690281
(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 169121747

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 174342187) is 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is N#CC(=C1C(=C(C#N)c2c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c2C#N)C1=C(C#N)c1c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c1C#N)c1c(C#N)cc(C(F)(F)F)c(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
The InChIKey is LEODWIRNCSMBNQ-GRPVWXCKSA-N. The full InChI is InChI=1S/C39H3F18N9/c40-34(41,42)22-1-13(4-58)25(19(10-64)31(22)37(49,50)51)16(7-61)28-29(17(8-62)26-14(5-59)2-23(35(43,44)45)32(20(26)11-65)38(52,53)54)30(28)18(9-63)27-15(6-60)3-24(36(46,47)48)33(21(27)12-66)39(55,56)57/h1-3H/b28-16-,29-17-,30-18-.
What are the key properties of 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?
2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 939.48 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-bis[cyano-[2,6-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-4,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 174342187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).