1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine

C28H12F12N2 — CID 12985667

IUPAC1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
SMILESFC(F)(F)c1cc(/N=C2C(=N/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)/c3cccc4cccc/2c34)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12F12N2/c29-25(30,31)14-7-15(26(32,33)34)10-18(9-14)41-23-20-5-1-3-13-4-2-6-21(22(13)20)24(23)42-19-11-16(27(35,36)37)8-17(12-19)28(38,39)40/h1-12H/b41-23+,42-24+
InChIKeyYJAGDCDHZHEJBH-WAJJMWJGSA-N
MW604.39 g/mol
LogP10.17
Rot. Bonds2

About 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine

1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine (PubChem CID 12985667) has the molecular formula C28H12F12N2 and a molecular weight of 604.39 g/mol. Its IUPAC name is 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
PubChem CID12985667
Molecular FormulaC28H12F12N2
Molecular Weight604.39 g/mol
Exact Mass604.08
IUPAC Name1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
SMILESFC(F)(F)c1cc(/N=C2C(=N/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)/c3cccc4cccc/2c34)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12F12N2/c29-25(30,31)14-7-15(26(32,33)34)10-18(9-14)41-23-20-5-1-3-13-4-2-6-21(22(13)20)24(23)42-19-11-16(27(35,36)37)8-17(12-19)28(38,39)40/h1-12H/b41-23+,42-24+
InChIKeyYJAGDCDHZHEJBH-WAJJMWJGSA-N
XLogP10.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine with MolForge

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Related Compounds

9-(Phenylimino)fluorene
CID 225986
1,1-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzo[e]indole
CID 176223208
2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,1-dimethylbenzo[e]indole
CID 176223501
Bis(1-naphthylimino)acenaphthene
CID 58251389
1,2-Di(2,6-diisopropylphenylimino)acenaphthene
CID 1818681
Benzenamine, N,N'-1,2-acenaphthylenediylidenebis-
CID 3815380
9-(4-(Trifluoromethyl)phenylimino)fluorene
CID 3454839
N-[3,5-bis(trifluoromethyl)phenyl]-1,1-diphenylmethanimine
CID 10949236
6,7,8,9,10,11-hexafluoro-2,4-diphenyl-3H-benzo[g][1]benzazepine
CID 14144845
1-N,2-N-bis[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 101028783
9-N,10-N-bis[3-(trifluoromethyl)phenyl]phenanthrene-9,10-diimine
CID 101570228
CID 134900566
CID 134900566

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine (CID 12985667) is 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine is FC(F)(F)c1cc(/N=C2C(=N/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)/c3cccc4cccc/2c34)cc(C(F)(F)F)c1.
What is the InChIKey of 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
The InChIKey is YJAGDCDHZHEJBH-WAJJMWJGSA-N. The full InChI is InChI=1S/C28H12F12N2/c29-25(30,31)14-7-15(26(32,33)34)10-18(9-14)41-23-20-5-1-3-13-4-2-6-21(22(13)20)24(23)42-19-11-16(27(35,36)37)8-17(12-19)28(38,39)40/h1-12H/b41-23+,42-24+.
What are the key properties of 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine?
1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine has a molecular weight of 604.39 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[3,5-bis(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 12985667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).