4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile

C33H3F15N6 — CID 158450436

About 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile

4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile (PubChem CID 158450436) has the molecular formula C33H3F15N6 and a molecular weight of 768.40 g/mol. Its IUPAC name is 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile
• PubChem CID: 158450436
• Molecular Formula: C33H3F15N6
• Molecular Weight: 768.40 g/mol
• Exact Mass: 768.02
• IUPAC Name: 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile
• SMILES: Cc1c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(C(F)(F)F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(C(F)(F)F)c2F)c(F)c(F)c1C#N
• InChI: InChI=1S/C33H3F15N6/c1-8-9(2-49)24(35)29(40)18(23(8)34)10(3-50)15-16(11(4-51)19-27(38)21(32(43,44)45)13(6-53)25(36)30(19)41)17(15)12(5-52)20-28(39)22(33(46,47)48)14(7-54)26(37)31(20)42/h1H3
• InChIKey: MKPGRZDBWIGHPE-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 142.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.40
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

The IUPAC name of 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile (CID 158450436) is 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile.

What is the SMILES notation for 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

The canonical SMILES for 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile is Cc1c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(C(F)(F)F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(C(F)(F)F)c2F)c(F)c(F)c1C#N.

What is the InChIKey of 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

The InChIKey is MKPGRZDBWIGHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H3F15N6/c1-8-9(2-49)24(35)29(40)18(23(8)34)10(3-50)15-16(11(4-51)19-27(38)21(32(43,44)45)13(6-53)25(36)30(19)41)17(15)12(5-52)20-28(39)22(33(46,47)48)14(7-54)26(37)31(20)42/h1H3.

What are the key properties of 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile?

4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile has a molecular weight of 768.40 g/mol, XLogP of 9.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile is sourced from PubChem (CID 158450436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).