4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile

C30H2Cl6F15N3 — CID 172693133

IUPAC4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile
SMILESN#CC(=CC(C=C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)=C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C30H2Cl6F15N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)7(3-52)1-6(9(5-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36)2-8(4-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34/h1-2H
InChIKeyBYKIFTKZXBXUGI-UHFFFAOYSA-N
MW902.05 g/mol
LogP13.99
Rot. Bonds5

About 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile

4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile (PubChem CID 172693133) has the molecular formula C30H2Cl6F15N3 and a molecular weight of 902.05 g/mol. Its IUPAC name is 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile.

Molecular Properties

Compound Name4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile
PubChem CID172693133
Molecular FormulaC30H2Cl6F15N3
Molecular Weight902.05 g/mol
Exact Mass898.81
IUPAC Name4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile
SMILESN#CC(=CC(C=C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)=C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C30H2Cl6F15N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)7(3-52)1-6(9(5-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36)2-8(4-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34/h1-2H
InChIKeyBYKIFTKZXBXUGI-UHFFFAOYSA-N
XLogP13.99
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.05
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 175250843
2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 76832781
1,2,4,5-tetrachloro-3,6-bis(trifluoromethyl)benzene
CID 88805355
1,3,5-trichloro-2,4,6-tris(trifluoromethyl)benzene
CID 75406204
2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
CID 19914160
methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate
CID 150856894
3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile
CID 131093510
(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690096
2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 158422451
1,3-dichloro-2,4,5-trifluoro-6-(trifluoromethyl)benzene
CID 71406765
2,3,4,6-tetrachloro-5-(trifluoromethyl)phenol
CID 139943583
1,2,3,5-tetrafluoro-4-prop-1-en-2-yl-6-(trifluoromethyl)benzene
CID 166974166

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile?
The IUPAC name of 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile (CID 172693133) is 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile.
What is the SMILES notation for 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile?
The canonical SMILES for 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile is N#CC(=CC(C=C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)=C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl.
What is the InChIKey of 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile?
The InChIKey is BYKIFTKZXBXUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H2Cl6F15N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)7(3-52)1-6(9(5-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36)2-8(4-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34/h1-2H.
What are the key properties of 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile?
4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile has a molecular weight of 902.05 g/mol, XLogP of 13.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]-2,6-bis[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]hepta-2,5-dienedinitrile is sourced from PubChem (CID 172693133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).