(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

C29H7N9 — CID 176690214

IUPAC(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1ccc(C#N)c(C#N)c1)=c1/cc(C#N)/c(=C(/C#N)c2ccc(C#N)c(C#N)c2)c(C#N)c1C#N
InChIInChI=1S/C29H7N9/c30-8-19-3-1-17(5-21(19)10-32)25(13-35)24-7-23(12-34)29(28(16-38)27(24)15-37)26(14-36)18-2-4-20(9-31)22(6-18)11-33/h1-7H/b25-24+,29-26+
InChIKeyKYBSUBFFKFOCST-QBNKLHLHSA-N
MW481.44 g/mol
LogP2.23
Rot. Bonds2

About (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176690214) has the molecular formula C29H7N9 and a molecular weight of 481.44 g/mol. Its IUPAC name is (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
PubChem CID176690214
Molecular FormulaC29H7N9
Molecular Weight481.44 g/mol
Exact Mass481.08
IUPAC Name(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
SMILESN#C/C(c1ccc(C#N)c(C#N)c1)=c1/cc(C#N)/c(=C(/C#N)c2ccc(C#N)c(C#N)c2)c(C#N)c1C#N
InChIInChI=1S/C29H7N9/c30-8-19-3-1-17(5-21(19)10-32)25(13-35)24-7-23(12-34)29(28(16-38)27(24)15-37)26(14-36)18-2-4-20(9-31)22(6-18)11-33/h1-7H/b25-24+,29-26+
InChIKeyKYBSUBFFKFOCST-QBNKLHLHSA-N
XLogP2.23
TPSA214.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690271
(3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690258
(3E,6E)-3,6-bis[cyano-[2,5-dicyano-3-(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690278
(3Z)-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176689872
(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-[5-cyano-2,3-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690252
(3Z,6E)-3,6-bis[cyano-[5-cyano-2,3-bis(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690207
(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 169121689
(6Z)-6-[cyano-(2,4,6-trifluorophenyl)methylidene]-3-methylidenecyclohexa-1,4-diene-1,2,4-tricarbonitrile
CID 176690094
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690171
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
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

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The IUPAC name of (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (CID 176690214) is (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.
What is the SMILES notation for (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The canonical SMILES for (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#C/C(c1ccc(C#N)c(C#N)c1)=c1/cc(C#N)/c(=C(/C#N)c2ccc(C#N)c(C#N)c2)c(C#N)c1C#N.
What is the InChIKey of (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
The InChIKey is KYBSUBFFKFOCST-QBNKLHLHSA-N. The full InChI is InChI=1S/C29H7N9/c30-8-19-3-1-17(5-21(19)10-32)25(13-35)24-7-23(12-34)29(28(16-38)27(24)15-37)26(14-36)18-2-4-20(9-31)22(6-18)11-33/h1-7H/b25-24+,29-26+.
What are the key properties of (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?
(3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 481.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3,6-bis[cyano-(3,4-dicyanophenyl)methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176690214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).