1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine

C52H28F12N4 — CID 139179739

IUPAC1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
SMILESFC(F)(F)c1ccccc1/N=C1C(=N\c2ccccc2C(F)(F)F)\c2cccc3cccc\1c23.FC(F)(F)c1ccccc1/N=C1C(=N\c2ccccc2C(F)(F)F)\c2cccc3cccc\1c23
InChIInChI=1S/2C26H14F6N2/c2*27-25(28,29)18-11-1-3-13-20(18)33-23-16-9-5-7-15-8-6-10-17(22(15)16)24(23)34-21-14-4-2-12-19(21)26(30,31)32/h2*1-14H/b2*33-23-,34-24+
InChIKeyVWMLMCCAJGIFAA-FLVPIPRQSA-N
MW936.80 g/mol
LogP16.27
Rot. Bonds4

About 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine

1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine (PubChem CID 139179739) has the molecular formula C52H28F12N4 and a molecular weight of 936.80 g/mol. Its IUPAC name is 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
PubChem CID139179739
Molecular FormulaC52H28F12N4
Molecular Weight936.80 g/mol
Exact Mass936.21
IUPAC Name1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
SMILESFC(F)(F)c1ccccc1/N=C1C(=N\c2ccccc2C(F)(F)F)\c2cccc3cccc\1c23.FC(F)(F)c1ccccc1/N=C1C(=N\c2ccccc2C(F)(F)F)\c2cccc3cccc\1c23
InChIInChI=1S/2C26H14F6N2/c2*27-25(28,29)18-11-1-3-13-20(18)33-23-16-9-5-7-15-8-6-10-17(22(15)16)24(23)34-21-14-4-2-12-19(21)26(30,31)32/h2*1-14H/b2*33-23-,34-24+
InChIKeyVWMLMCCAJGIFAA-FLVPIPRQSA-N
XLogP16.27
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.80
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine (CID 139179739) is 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine is FC(F)(F)c1ccccc1/N=C1C(=N\c2ccccc2C(F)(F)F)\c2cccc3cccc\1c23.FC(F)(F)c1ccccc1/N=C1C(=N\c2ccccc2C(F)(F)F)\c2cccc3cccc\1c23.
What is the InChIKey of 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
The InChIKey is VWMLMCCAJGIFAA-FLVPIPRQSA-N. The full InChI is InChI=1S/2C26H14F6N2/c2*27-25(28,29)18-11-1-3-13-20(18)33-23-16-9-5-7-15-8-6-10-17(22(15)16)24(23)34-21-14-4-2-12-19(21)26(30,31)32/h2*1-14H/b2*33-23-,34-24+.
What are the key properties of 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine has a molecular weight of 936.80 g/mol, XLogP of 16.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 139179739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).