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

C28H18F6N2 — CID 24862441

IUPAC2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C)cc(/N=C2C(=N\c3cc(C(F)(F)F)cc(C(F)(F)F)c3)/c3cccc4cccc/2c34)c1
InChIInChI=1S/C28H18F6N2/c1-15-9-16(2)11-20(10-15)35-25-22-7-3-5-17-6-4-8-23(24(17)22)26(25)36-21-13-18(27(29,30)31)12-19(14-21)28(32,33)34/h3-14H,1-2H3/b35-25+,36-26-
InChIKeyQQRLINZCJLFMMP-GCZHPPLJSA-N
MW496.45 g/mol
LogP8.75
Rot. Bonds2

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

2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine (PubChem CID 24862441) has the molecular formula C28H18F6N2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
PubChem CID24862441
Molecular FormulaC28H18F6N2
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C)cc(/N=C2C(=N\c3cc(C(F)(F)F)cc(C(F)(F)F)c3)/c3cccc4cccc/2c34)c1
InChIInChI=1S/C28H18F6N2/c1-15-9-16(2)11-20(10-15)35-25-22-7-3-5-17-6-4-8-23(24(17)22)26(25)36-21-13-18(27(29,30)31)12-19(14-21)28(32,33)34/h3-14H,1-2H3/b35-25+,36-26-
InChIKeyQQRLINZCJLFMMP-GCZHPPLJSA-N
XLogP8.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 58.75
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'}

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Related Compounds

1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 102526185
tri(dmp-BIAN)Ga
CID 139168373
1-N,2-N-bis[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 10930458
1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
7-methyl-3-[3-(trifluoromethyl)phenyl]imino-1H-indol-2-one
CID 135559461
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
CID 163637967
carbanide;1-N,2-N-diphenylacenaphthylene-1,2-diimine;nickel
CID 59475428
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
2-methyl-8-[3-(trifluoromethyl)phenyl]quinoline
CID 67134010
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
3-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline
CID 125464946

Frequently Asked Questions

What is the IUPAC name of 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine (CID 24862441) is 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine is Cc1cc(C)cc(/N=C2C(=N\c3cc(C(F)(F)F)cc(C(F)(F)F)c3)/c3cccc4cccc/2c34)c1.
What is the InChIKey of 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is QQRLINZCJLFMMP-GCZHPPLJSA-N. The full InChI is InChI=1S/C28H18F6N2/c1-15-9-16(2)11-20(10-15)35-25-22-7-3-5-17-6-4-8-23(24(17)22)26(25)36-21-13-18(27(29,30)31)12-19(14-21)28(32,33)34/h3-14H,1-2H3/b35-25+,36-26-.
What are the key properties of 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine?
2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 496.45 g/mol, XLogP of 8.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 24862441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).