4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile

C28H4F6N10 — CID 176690148

About 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile

4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile (PubChem CID 176690148) has the molecular formula C28H4F6N10 and a molecular weight of 594.40 g/mol. Its IUPAC name is 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile
• PubChem CID: 176690148
• Molecular Formula: C28H4F6N10
• Molecular Weight: 594.40 g/mol
• Exact Mass: 594.05
• IUPAC Name: 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile
• SMILES: N#CC(c1c(C#N)cnc(C(F)(F)F)c1C#N)=c1cc(C#N)c(=C(C#N)c2c(C#N)cnc(C(F)(F)F)c2C#N)c(C#N)c1
• InChI: InChI=1S/C28H4F6N10/c29-27(30,31)25-20(9-41)23(16(5-37)11-43-25)18(7-39)13-1-14(3-35)22(15(2-13)4-36)19(8-40)24-17(6-38)12-44-26(21(24)10-42)28(32,33)34/h1-2,11-12H/b18-13-,22-19+
• InChIKey: XEQPLYPDBHHNRA-JXOBNOEMSA-N
• XLogP: 3.19
• TPSA: 216.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.40
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile?

The IUPAC name of 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile (CID 176690148) is 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile?

The canonical SMILES for 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile is N#CC(c1c(C#N)cnc(C(F)(F)F)c1C#N)=c1cc(C#N)c(=C(C#N)c2c(C#N)cnc(C(F)(F)F)c2C#N)c(C#N)c1.

What is the InChIKey of 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile?

The InChIKey is XEQPLYPDBHHNRA-JXOBNOEMSA-N. The full InChI is InChI=1S/C28H4F6N10/c29-27(30,31)25-20(9-41)23(16(5-37)11-43-25)18(7-39)13-1-14(3-35)22(15(2-13)4-36)19(8-40)24-17(6-38)12-44-26(21(24)10-42)28(32,33)34/h1-2,11-12H/b18-13-,22-19+.

What are the key properties of 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile?

4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile has a molecular weight of 594.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyano-[3,5-dicyano-4-[cyano-[3,5-dicyano-2-(trifluoromethyl)-4-pyridinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-(trifluoromethyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176690148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).