4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile

C29H2F17N5 — CID 140827225

About 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile

4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile (PubChem CID 140827225) has the molecular formula C29H2F17N5 and a molecular weight of 743.34 g/mol. Its IUPAC name is 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile
• PubChem CID: 140827225
• Molecular Formula: C29H2F17N5
• Molecular Weight: 743.34 g/mol
• Exact Mass: 743.00
• IUPAC Name: 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile
• SMILES: [C-]#[N+]/C(=C1\C(C(C#N)c2c(F)c(F)nc(C#N)c2F)=C1C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C29H2F17N5/c1-50-26(13-19(33)24(38)15(29(44,45)46)25(39)20(13)34)12-8(5(2-47)10-16(30)7(4-49)51-27(40)21(10)35)9(12)6(3-48)11-17(31)22(36)14(28(41,42)43)23(37)18(11)32/h5-6H/b26-12+
• InChIKey: CYZHVECMZXYCKJ-RPPGKUMJSA-N
• XLogP: 9.08
• TPSA: 88.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.34
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

The IUPAC name of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile (CID 140827225) is 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile.

What is the SMILES notation for 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

The canonical SMILES for 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile is [C-]#[N+]/C(=C1\C(C(C#N)c2c(F)c(F)nc(C#N)c2F)=C1C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

The InChIKey is CYZHVECMZXYCKJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C29H2F17N5/c1-50-26(13-19(33)24(38)15(29(44,45)46)25(39)20(13)34)12-8(5(2-47)10-16(30)7(4-49)51-27(40)21(10)35)9(12)6(3-48)11-17(31)22(36)14(28(41,42)43)23(37)18(11)32/h5-6H/b26-12+.

What are the key properties of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile has a molecular weight of 743.34 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile is sourced from PubChem (CID 140827225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).