3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile

C27H10F4N8 — CID 102424310

IUPAC3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile
SMILESCN(C)c1ccc(C(C(=C(C#N)C#N)C(C#N)=C(C#N)C#N)=c2c(F)c(F)c(=C(C#N)C#N)c(F)c2F)cc1
InChIInChI=1S/C27H10F4N8/c1-39(2)18-5-3-14(4-6-18)21(20(16(9-34)10-35)19(13-38)15(7-32)8-33)23-26(30)24(28)22(17(11-36)12-37)25(29)27(23)31/h3-6H,1-2H3
InChIKeyYSOUFQJNWMZZIC-UHFFFAOYSA-N
MW522.43 g/mol
LogP2.92
Rot. Bonds4

About 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile

3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile (PubChem CID 102424310) has the molecular formula C27H10F4N8 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile.

Molecular Properties

Compound Name3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile
PubChem CID102424310
Molecular FormulaC27H10F4N8
Molecular Weight522.43 g/mol
Exact Mass522.10
IUPAC Name3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile
SMILESCN(C)c1ccc(C(C(=C(C#N)C#N)C(C#N)=C(C#N)C#N)=c2c(F)c(F)c(=C(C#N)C#N)c(F)c2F)cc1
InChIInChI=1S/C27H10F4N8/c1-39(2)18-5-3-14(4-6-18)21(20(16(9-34)10-35)19(13-38)15(7-32)8-33)23-26(30)24(28)22(17(11-36)12-37)25(29)27(23)31/h3-6H,1-2H3
InChIKeyYSOUFQJNWMZZIC-UHFFFAOYSA-N
XLogP2.92
TPSA169.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
CID 102424312
2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile
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2-[1-[4-[1,1-dicyano-3-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-3-[4-(dimethylamino)phenyl]prop-1-en-2-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(dimethylamino)phenyl]ethylidene]propanedinitrile
CID 56849809
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
CID 102005389
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CID 90963385
methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
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2-[4-(dimethylamino)phenyl]-4-oxobut-2-enenitrile
CID 173446807
2,2-bis[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetonitrile
CID 102013870
4-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
CID 172971736
2-[3-cyano-4-[4-[4-(dimethylamino)phenyl]phenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423660

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile?
The IUPAC name of 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile (CID 102424310) is 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile.
What is the SMILES notation for 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile?
The canonical SMILES for 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile is CN(C)c1ccc(C(C(=C(C#N)C#N)C(C#N)=C(C#N)C#N)=c2c(F)c(F)c(=C(C#N)C#N)c(F)c2F)cc1.
What is the InChIKey of 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile?
The InChIKey is YSOUFQJNWMZZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10F4N8/c1-39(2)18-5-3-14(4-6-18)21(20(16(9-34)10-35)19(13-38)15(7-32)8-33)23-26(30)24(28)22(17(11-36)12-37)25(29)27(23)31/h3-6H,1-2H3.
What are the key properties of 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile?
3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile has a molecular weight of 522.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile is sourced from PubChem (CID 102424310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).