2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine

C60H56N2 — CID 177394081

IUPAC2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
SMILESCCCCCCCCc1cccc(C)c1/N=C1C(=N/c2c(C(c3ccccc3)c3ccccc3)cc(C)cc2C(c2ccccc2)c2ccccc2)/c2cccc3cccc/1c23
InChIInChI=1S/C60H56N2/c1-4-5-6-7-8-13-34-49-37-22-25-43(3)57(49)61-59-50-38-23-35-48-36-24-39-51(56(48)50)60(59)62-58-52(54(44-26-14-9-15-27-44)45-28-16-10-17-29-45)40-42(2)41-53(58)55(46-30-18-11-19-31-46)47-32-20-12-21-33-47/h9-12,14-33,35-41,54-55H,4-8,13,34H2,1-3H3/b61-59+,62-60+
InChIKeySJDZDKVBPVCNOA-SETLJMOUSA-N
MW805.12 g/mol
LogP15.98
Rot. Bonds15

About 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine

2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine (PubChem CID 177394081) has the molecular formula C60H56N2 and a molecular weight of 805.12 g/mol. Its IUPAC name is 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
PubChem CID177394081
Molecular FormulaC60H56N2
Molecular Weight805.12 g/mol
Exact Mass804.44
IUPAC Name2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
SMILESCCCCCCCCc1cccc(C)c1/N=C1C(=N/c2c(C(c3ccccc3)c3ccccc3)cc(C)cc2C(c2ccccc2)c2ccccc2)/c2cccc3cccc/1c23
InChIInChI=1S/C60H56N2/c1-4-5-6-7-8-13-34-49-37-22-25-43(3)57(49)61-59-50-38-23-35-48-36-24-39-51(56(48)50)60(59)62-58-52(54(44-26-14-9-15-27-44)45-28-16-10-17-29-45)40-42(2)41-53(58)55(46-30-18-11-19-31-46)47-32-20-12-21-33-47/h9-12,14-33,35-41,54-55H,4-8,13,34H2,1-3H3/b61-59+,62-60+
InChIKeySJDZDKVBPVCNOA-SETLJMOUSA-N
XLogP15.98
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.12
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine with MolForge

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Related Compounds

1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350
2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-methylphenyl]-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 122401623
1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 139240965
1-methyl-2-pentylbenzene
CID 524553
1,3,5-trimethyl-2-[2-pentyl-6-(2,4,6-trimethylphenyl)phenyl]benzene
CID 173136650
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
1,2-dihexyl-3-methylbenzene
CID 15920121
1-tetradecylnaphthalene
CID 14402128
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine
CID 175020300
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
azane;1-hexyl-7-methylnaphthalene
CID 174691158

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine (CID 177394081) is 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine is CCCCCCCCc1cccc(C)c1/N=C1C(=N/c2c(C(c3ccccc3)c3ccccc3)cc(C)cc2C(c2ccccc2)c2ccccc2)/c2cccc3cccc/1c23.
What is the InChIKey of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is SJDZDKVBPVCNOA-SETLJMOUSA-N. The full InChI is InChI=1S/C60H56N2/c1-4-5-6-7-8-13-34-49-37-22-25-43(3)57(49)61-59-50-38-23-35-48-36-24-39-51(56(48)50)60(59)62-58-52(54(44-26-14-9-15-27-44)45-28-16-10-17-29-45)40-42(2)41-53(58)55(46-30-18-11-19-31-46)47-32-20-12-21-33-47/h9-12,14-33,35-41,54-55H,4-8,13,34H2,1-3H3/b61-59+,62-60+.
What are the key properties of 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine?
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 805.12 g/mol, XLogP of 15.98, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 177394081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).