1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine

C28H18F6N2 — CID 102526185

IUPAC1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cccc(C)c1/N=C1C(=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c2cccc3cccc/1c23
InChIInChI=1S/C28H18F6N2/c1-15-6-3-7-16(2)24(15)36-26-22-11-5-9-17-8-4-10-21(23(17)22)25(26)35-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h3-14H,1-2H3/b35-25+,36-26+
InChIKeyBHEPHQGUSWMSMU-DKKRNIPZSA-N
MW496.45 g/mol
LogP8.75
Rot. Bonds2

About 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine

1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine (PubChem CID 102526185) has the molecular formula C28H18F6N2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
PubChem CID102526185
Molecular FormulaC28H18F6N2
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cccc(C)c1/N=C1C(=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c2cccc3cccc/1c23
InChIInChI=1S/C28H18F6N2/c1-15-6-3-7-16(2)24(15)36-26-22-11-5-9-17-8-4-10-21(23(17)22)25(26)35-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h3-14H,1-2H3/b35-25+,36-26+
InChIKeyBHEPHQGUSWMSMU-DKKRNIPZSA-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

2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
CID 24862441
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
2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 90086005
tri(dmp-BIAN)Ga
CID 139168373
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
CID 20789314
2-(2-fluoro-3-methylphenyl)-4-(trifluoromethyl)phenol
CID 172879488
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
2-N-(2,6-dimethylphenyl)-1-N-(2-morpholin-4-ylethyl)acenaphthylene-1,2-diimine
CID 58722068

Frequently Asked Questions

What is the IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine (CID 102526185) is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine is Cc1cccc(C)c1/N=C1C(=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c2cccc3cccc/1c23.
What is the InChIKey of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is BHEPHQGUSWMSMU-DKKRNIPZSA-N. The full InChI is InChI=1S/C28H18F6N2/c1-15-6-3-7-16(2)24(15)36-26-22-11-5-9-17-8-4-10-21(23(17)22)25(26)35-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h3-14H,1-2H3/b35-25+,36-26+.
What are the key properties of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-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 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 102526185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).