4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile

C30H9F6N5 — CID 174092540

IUPAC4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile
SMILESCc1cc(F)c(C(C#N)=C2C(=C(C#N)c3cc(F)c(C#N)cc3F)C2=C(C#N)c2cc(F)c(C#N)cc2F)cc1F
InChIInChI=1S/C30H9F6N5/c1-13-2-25(34)16(5-22(13)31)19(10-39)28-29(20(11-40)17-6-23(32)14(8-37)3-26(17)35)30(28)21(12-41)18-7-24(33)15(9-38)4-27(18)36/h2-7H,1H3
InChIKeyOOAYLLXSFQRRDC-UHFFFAOYSA-N
MW553.43 g/mol
LogP6.82
Rot. Bonds3

About 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile

4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile (PubChem CID 174092540) has the molecular formula C30H9F6N5 and a molecular weight of 553.43 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile
PubChem CID174092540
Molecular FormulaC30H9F6N5
Molecular Weight553.43 g/mol
Exact Mass553.08
IUPAC Name4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile
SMILESCc1cc(F)c(C(C#N)=C2C(=C(C#N)c3cc(F)c(C#N)cc3F)C2=C(C#N)c2cc(F)c(C#N)cc2F)cc1F
InChIInChI=1S/C30H9F6N5/c1-13-2-25(34)16(5-22(13)31)19(10-39)28-29(20(11-40)17-6-23(32)14(8-37)3-26(17)35)30(28)21(12-41)18-7-24(33)15(9-38)4-27(18)36/h2-7H,1H3
InChIKeyOOAYLLXSFQRRDC-UHFFFAOYSA-N
XLogP6.82
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile with MolForge

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Related Compounds

4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
CID 117300905
5-[(E)-cyano-[(4E)-4-[cyano-(5-cyano-2,4-difluorophenyl)methylidene]-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiol-8-ylidene]methyl]-2,4-difluorobenzonitrile
CID 138605620
ethane;1-ethynyl-2,5-difluoro-4-methylbenzene
CID 143826354
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile
CID 22959838
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile (CID 174092540) is 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile is Cc1cc(F)c(C(C#N)=C2C(=C(C#N)c3cc(F)c(C#N)cc3F)C2=C(C#N)c2cc(F)c(C#N)cc2F)cc1F.
What is the InChIKey of 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile?
The InChIKey is OOAYLLXSFQRRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H9F6N5/c1-13-2-25(34)16(5-22(13)31)19(10-39)28-29(20(11-40)17-6-23(32)14(8-37)3-26(17)35)30(28)21(12-41)18-7-24(33)15(9-38)4-27(18)36/h2-7H,1H3.
What are the key properties of 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile?
4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile has a molecular weight of 553.43 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 174092540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).