2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine

C55H42F4N2 — CID 122401623

IUPAC2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
SMILESCCc1cccc(CC)c1/N=C1C(=N/c2c(C(c3ccc(F)cc3)c3ccc(F)cc3)cc(C)cc2C(c2ccc(F)cc2)c2ccc(F)cc2)/c2cccc3cccc/1c23
InChIInChI=1S/C55H42F4N2/c1-4-34-9-6-10-35(5-2)52(34)60-54-45-13-7-11-36-12-8-14-46(51(36)45)55(54)61-53-47(49(37-15-23-41(56)24-16-37)38-17-25-42(57)26-18-38)31-33(3)32-48(53)50(39-19-27-43(58)28-20-39)40-21-29-44(59)30-22-40/h6-32,49-50H,4-5H2,1-3H3/b60-54+,61-55+
InChIKeyDFNYPSYHGFEJFJ-LBMNZFSISA-N
MW806.95 g/mol
LogP14.45
Rot. Bonds10

About 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine

2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine (PubChem CID 122401623) has the molecular formula C55H42F4N2 and a molecular weight of 806.95 g/mol. Its IUPAC name is 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
PubChem CID122401623
Molecular FormulaC55H42F4N2
Molecular Weight806.95 g/mol
Exact Mass806.33
IUPAC Name2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
SMILESCCc1cccc(CC)c1/N=C1C(=N/c2c(C(c3ccc(F)cc3)c3ccc(F)cc3)cc(C)cc2C(c2ccc(F)cc2)c2ccc(F)cc2)/c2cccc3cccc/1c23
InChIInChI=1S/C55H42F4N2/c1-4-34-9-6-10-35(5-2)52(34)60-54-45-13-7-11-36-12-8-14-46(51(36)45)55(54)61-53-47(49(37-15-23-41(56)24-16-37)38-17-25-42(57)26-18-38)31-33(3)32-48(53)50(39-19-27-43(58)28-20-39)40-21-29-44(59)30-22-40/h6-32,49-50H,4-5H2,1-3H3/b60-54+,61-55+
InChIKeyDFNYPSYHGFEJFJ-LBMNZFSISA-N
XLogP14.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.95
LogP ≤ 514.45
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 122229833
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
CID 177394081
1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 18736437
1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
CID 20789314
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one
CID 175596733
1-[6-[N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)ethanimine
CID 102293526
4-ethyl-3-[(4-ethyl-2-methyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-2-methyl-1H-indole
CID 70493013
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine
CID 175020300
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2,6-diethyl-4-methylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261138
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1-N,2-N-bis(2-ethyl-6-propan-2-ylphenyl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2-ethyl-6-propan-2-ylphenyl)butane-2,3-diimine;tris(dibromonickel)
CID 158886322

Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine (CID 122401623) is 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine is CCc1cccc(CC)c1/N=C1C(=N/c2c(C(c3ccc(F)cc3)c3ccc(F)cc3)cc(C)cc2C(c2ccc(F)cc2)c2ccc(F)cc2)/c2cccc3cccc/1c23.
What is the InChIKey of 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is DFNYPSYHGFEJFJ-LBMNZFSISA-N. The full InChI is InChI=1S/C55H42F4N2/c1-4-34-9-6-10-35(5-2)52(34)60-54-45-13-7-11-36-12-8-14-46(51(36)45)55(54)61-53-47(49(37-15-23-41(56)24-16-37)38-17-25-42(57)26-18-38)31-33(3)32-48(53)50(39-19-27-43(58)28-20-39)40-21-29-44(59)30-22-40/h6-32,49-50H,4-5H2,1-3H3/b60-54+,61-55+.
What are the key properties of 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 806.95 g/mol, XLogP of 14.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 122401623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).