2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile

C28H10F6N2 — CID 59194454

IUPAC2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3cc(F)c(F)c(F)c3)ccc2-c2ccc(-c3cc(F)c(F)c(F)c3)cc21
InChIInChI=1S/C28H10F6N2/c1-36-25(12-35)26-19-6-13(15-8-21(29)27(33)22(30)9-15)2-4-17(19)18-5-3-14(7-20(18)26)16-10-23(31)28(34)24(32)11-16/h2-11H
InChIKeyZYKAAZBMNBZJSX-UHFFFAOYSA-N
MW488.39 g/mol
LogP8.04
Rot. Bonds2

About 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile

2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 59194454) has the molecular formula C28H10F6N2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
PubChem CID59194454
Molecular FormulaC28H10F6N2
Molecular Weight488.39 g/mol
Exact Mass488.07
IUPAC Name2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3cc(F)c(F)c(F)c3)ccc2-c2ccc(-c3cc(F)c(F)c(F)c3)cc21
InChIInChI=1S/C28H10F6N2/c1-36-25(12-35)26-19-6-13(15-8-21(29)27(33)22(30)9-15)2-4-17(19)18-5-3-14(7-20(18)26)16-10-23(31)28(34)24(32)11-16/h2-11H
InChIKeyZYKAAZBMNBZJSX-UHFFFAOYSA-N
XLogP8.04
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile (CID 59194454) is 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2cc(-c3cc(F)c(F)c(F)c3)ccc2-c2ccc(-c3cc(F)c(F)c(F)c3)cc21.
What is the InChIKey of 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is ZYKAAZBMNBZJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F6N2/c1-36-25(12-35)26-19-6-13(15-8-21(29)27(33)22(30)9-15)2-4-17(19)18-5-3-14(7-20(18)26)16-10-23(31)28(34)24(32)11-16/h2-11H.
What are the key properties of 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile?
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 488.39 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59194454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).