[2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide

C27H15F14N3 — CID 140827222

IUPAC[2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide
SMILES[C-]#[N+]/C(=C1/C(C(=C=[N-])c2c(F)c(F)c(C(F)(F)F)c(F)c2F)=C1[N+](CC)(CC)CC)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C27H15F14N3/c1-5-44(6-2,7-3)25-10(9(8-42)11-16(28)20(32)14(26(36,37)38)21(33)17(11)29)12(25)24(43-4)13-18(30)22(34)15(27(39,40)41)23(35)19(13)31/h5-7H2,1-3H3/b24-12-
InChIKeyQTWPQTJKAABIHP-MSXFZWOLSA-N
MW647.41 g/mol
LogP8.93
Rot. Bonds7

About [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide

[2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide (PubChem CID 140827222) has the molecular formula C27H15F14N3 and a molecular weight of 647.41 g/mol. Its IUPAC name is [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide
PubChem CID140827222
Molecular FormulaC27H15F14N3
Molecular Weight647.41 g/mol
Exact Mass647.10
IUPAC Name[2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide
SMILES[C-]#[N+]/C(=C1/C(C(=C=[N-])c2c(F)c(F)c(C(F)(F)F)c(F)c2F)=C1[N+](CC)(CC)CC)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C27H15F14N3/c1-5-44(6-2,7-3)25-10(9(8-42)11-16(28)20(32)14(26(36,37)38)21(33)17(11)29)12(25)24(43-4)13-18(30)22(34)15(27(39,40)41)23(35)19(13)31/h5-7H2,1-3H3/b24-12-
InChIKeyQTWPQTJKAABIHP-MSXFZWOLSA-N
XLogP8.93
TPSA26.66 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.41
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide?
The IUPAC name of [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide (CID 140827222) is [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide.
What is the SMILES notation for [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide?
The canonical SMILES for [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide is [C-]#[N+]/C(=C1/C(C(=C=[N-])c2c(F)c(F)c(C(F)(F)F)c(F)c2F)=C1[N+](CC)(CC)CC)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide?
The InChIKey is QTWPQTJKAABIHP-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H15F14N3/c1-5-44(6-2,7-3)25-10(9(8-42)11-16(28)20(32)14(26(36,37)38)21(33)17(11)29)12(25)24(43-4)13-18(30)22(34)15(27(39,40)41)23(35)19(13)31/h5-7H2,1-3H3/b24-12-.
What are the key properties of [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide?
[2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide has a molecular weight of 647.41 g/mol, XLogP of 8.93, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3Z)-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-2-(triethylazaniumyl)cyclopropen-1-yl]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethenylidene]azanide is sourced from PubChem (CID 140827222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).