5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile

C40H16N8 — CID 118121549

IUPAC5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile
SMILESN#C/C(c1cc(C#N)cc(C#N)c1)=c1/cc(-c2ccc(C#N)cc2)/c(=C(\C#N)c2cc(C#N)cc(C#N)c2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C40H16N8/c41-17-25-1-5-31(6-2-25)35-15-38(40(24-48)34-13-29(21-45)10-30(14-34)22-46)36(32-7-3-26(18-42)4-8-32)16-37(35)39(23-47)33-11-27(19-43)9-28(12-33)20-44/h1-16H/b39-37+,40-38+
InChIKeyPTKNOGIGZNWAKS-HVMBLDELSA-N
MW608.62 g/mol
LogP5.70
Rot. Bonds4

About 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile

5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile (PubChem CID 118121549) has the molecular formula C40H16N8 and a molecular weight of 608.62 g/mol. Its IUPAC name is 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile
PubChem CID118121549
Molecular FormulaC40H16N8
Molecular Weight608.62 g/mol
Exact Mass608.15
IUPAC Name5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile
SMILESN#C/C(c1cc(C#N)cc(C#N)c1)=c1/cc(-c2ccc(C#N)cc2)/c(=C(\C#N)c2cc(C#N)cc(C#N)c2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C40H16N8/c41-17-25-1-5-31(6-2-25)35-15-38(40(24-48)34-13-29(21-45)10-30(14-34)22-46)36(32-7-3-26(18-42)4-8-32)16-37(35)39(23-47)33-11-27(19-43)9-28(12-33)20-44/h1-16H/b39-37+,40-38+
InChIKeyPTKNOGIGZNWAKS-HVMBLDELSA-N
XLogP5.70
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile (CID 118121549) is 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile is N#C/C(c1cc(C#N)cc(C#N)c1)=c1/cc(-c2ccc(C#N)cc2)/c(=C(\C#N)c2cc(C#N)cc(C#N)c2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The InChIKey is PTKNOGIGZNWAKS-HVMBLDELSA-N. The full InChI is InChI=1S/C40H16N8/c41-17-25-1-5-31(6-2-25)35-15-38(40(24-48)34-13-29(21-45)10-30(14-34)22-46)36(32-7-3-26(18-42)4-8-32)16-37(35)39(23-47)33-11-27(19-43)9-28(12-33)20-44/h1-16H/b39-37+,40-38+.
What are the key properties of 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 608.62 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118121549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).