(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile

C30H7F8N7 — CID 170098448

IUPAC(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCc1cc(/C(C#N)=c2/c(F)c(F)/c(=C(\C#N)c3cc(C#N)c(C#N)c(C(F)(F)F)c3)c(C#N)c2C#N)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C30H7F8N7/c1-13-2-14(4-23(17(13)7-40)29(33,34)35)19(9-42)25-21(11-44)22(12-45)26(28(32)27(25)31)20(10-43)15-3-16(6-39)18(8-41)24(5-15)30(36,37)38/h2-5H,1H3/b25-19+,26-20+
InChIKeyUKNLZJNHKLVQID-FQHZWJPGSA-N
MW617.42 g/mol
LogP5.11
Rot. Bonds2

About (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile

(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 170098448) has the molecular formula C30H7F8N7 and a molecular weight of 617.42 g/mol. Its IUPAC name is (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID170098448
Molecular FormulaC30H7F8N7
Molecular Weight617.42 g/mol
Exact Mass617.06
IUPAC Name(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESCc1cc(/C(C#N)=c2/c(F)c(F)/c(=C(\C#N)c3cc(C#N)c(C#N)c(C(F)(F)F)c3)c(C#N)c2C#N)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C30H7F8N7/c1-13-2-14(4-23(17(13)7-40)29(33,34)35)19(9-42)25-21(11-44)22(12-45)26(28(32)27(25)31)20(10-43)15-3-16(6-39)18(8-41)24(5-15)30(36,37)38/h2-5H,1H3/b25-19+,26-20+
InChIKeyUKNLZJNHKLVQID-FQHZWJPGSA-N
XLogP5.11
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile with MolForge

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Related Compounds

(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690084
2-[(4Z)-5-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3-fluoro-2-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690089
2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176689840
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
2-[(4E)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176689976
(3E,6E)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-6-[cyano-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 175619360
(3E,6Z)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]-2,5-difluoro-4-methylcyclohexa-1,4-diene-1-carbonitrile
CID 175619361
2-[(4Z)-2-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 176690103
(3Z)-3-[cyano-[2,4-dicyano-6-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 169121747
3-[cyano-[4-cyano-2,3,5-tris(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4,5-tetracarbonitrile
CID 176690118
(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690278

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile (CID 170098448) is (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile is Cc1cc(/C(C#N)=c2/c(F)c(F)/c(=C(\C#N)c3cc(C#N)c(C#N)c(C(F)(F)F)c3)c(C#N)c2C#N)cc(C(F)(F)F)c1C#N.
What is the InChIKey of (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is UKNLZJNHKLVQID-FQHZWJPGSA-N. The full InChI is InChI=1S/C30H7F8N7/c1-13-2-14(4-23(17(13)7-40)29(33,34)35)19(9-42)25-21(11-44)22(12-45)26(28(32)27(25)31)20(10-43)15-3-16(6-39)18(8-41)24(5-15)30(36,37)38/h2-5H,1H3/b25-19+,26-20+.
What are the key properties of (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile?
(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 617.42 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 170098448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).