2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile

C40H16F12N4 — CID 118121433

About 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile

2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile (PubChem CID 118121433) has the molecular formula C40H16F12N4 and a molecular weight of 780.57 g/mol. Its IUPAC name is 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile
• PubChem CID: 118121433
• Molecular Formula: C40H16F12N4
• Molecular Weight: 780.57 g/mol
• Exact Mass: 780.12
• IUPAC Name: 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile
• SMILES: N#C/C(c1ccccc1C#N)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2ccccc2C#N)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C40H16F12N4/c41-37(42,43)25-9-23(10-26(13-25)38(44,45)46)31-16-34(36(20-56)30-8-4-2-6-22(30)18-54)32(15-33(31)35(19-55)29-7-3-1-5-21(29)17-53)24-11-27(39(47,48)49)14-28(12-24)40(50,51)52/h1-16H/b35-33+,36-34+
• InChIKey: ROXCQCVJRUHOQV-LBYUQGKWSA-N
• XLogP: 10.28
• TPSA: 95.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.57
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile?

The IUPAC name of 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile (CID 118121433) is 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile.

What is the SMILES notation for 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile?

The canonical SMILES for 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile is N#C/C(c1ccccc1C#N)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2ccccc2C#N)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile?

The InChIKey is ROXCQCVJRUHOQV-LBYUQGKWSA-N. The full InChI is InChI=1S/C40H16F12N4/c41-37(42,43)25-9-23(10-26(13-25)38(44,45)46)31-16-34(36(20-56)30-8-4-2-6-22(30)18-54)32(15-33(31)35(19-55)29-7-3-1-5-21(29)17-53)24-11-27(39(47,48)49)14-28(12-24)40(50,51)52/h1-16H/b35-33+,36-34+.

What are the key properties of 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile?

2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile has a molecular weight of 780.57 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile is sourced from PubChem (CID 118121433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).