1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine

C54H44N2 — CID 132837350

IUPAC1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C)c(/N=C2C(=N/c3c(C)cc(C)cc3C(c3ccccc3)c3ccccc3)/c3cccc4cccc/2c34)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C54H44N2/c1-35-31-37(3)51(46(33-35)48(39-19-9-5-10-20-39)40-21-11-6-12-22-40)55-53-44-29-17-27-43-28-18-30-45(50(43)44)54(53)56-52-38(4)32-36(2)34-47(52)49(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-34,48-49H,1-4H3/b55-53+,56-54+
InChIKeyUMEZNUUIBLHYRA-DSZBTAPASA-N
MW720.96 g/mol
LogP13.69
Rot. Bonds8

About 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine

1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine (PubChem CID 132837350) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
PubChem CID132837350
Molecular FormulaC54H44N2
Molecular Weight720.96 g/mol
Exact Mass720.35
IUPAC Name1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C)c(/N=C2C(=N/c3c(C)cc(C)cc3C(c3ccccc3)c3ccccc3)/c3cccc4cccc/2c34)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C54H44N2/c1-35-31-37(3)51(46(33-35)48(39-19-9-5-10-20-39)40-21-11-6-12-22-40)55-53-44-29-17-27-43-28-18-30-45(50(43)44)54(53)56-52-38(4)32-36(2)34-47(52)49(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-34,48-49H,1-4H3/b55-53+,56-54+
InChIKeyUMEZNUUIBLHYRA-DSZBTAPASA-N
XLogP13.69
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 513.69
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
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
CID 177394081
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 102242944
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-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
tri(dmp-BIAN)Ga
CID 139168373
2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one
CID 141261143
1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine
CID 11571495
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2,6-dimethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261148
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diamine
CID 175021403
CID 166445948
CID 166445948

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine (CID 132837350) is 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine is Cc1cc(C)c(/N=C2C(=N/c3c(C)cc(C)cc3C(c3ccccc3)c3ccccc3)/c3cccc4cccc/2c34)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is UMEZNUUIBLHYRA-DSZBTAPASA-N. The full InChI is InChI=1S/C54H44N2/c1-35-31-37(3)51(46(33-35)48(39-19-9-5-10-20-39)40-21-11-6-12-22-40)55-53-44-29-17-27-43-28-18-30-45(50(43)44)54(53)56-52-38(4)32-36(2)34-47(52)49(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-34,48-49H,1-4H3/b55-53+,56-54+.
What are the key properties of 1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine?
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 720.96 g/mol, XLogP of 13.69, 8 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(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 132837350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).