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

C36H40N2 — CID 20789308

IUPAC1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C(C)(C)C)cc(C)c1/N=C1C(=N/c2c(C)cc(C(C)(C)C)cc2C)/c2cccc3cccc/1c23
InChIInChI=1S/C36H40N2/c1-21-17-26(35(5,6)7)18-22(2)31(21)37-33-28-15-11-13-25-14-12-16-29(30(25)28)34(33)38-32-23(3)19-27(20-24(32)4)36(8,9)10/h11-20H,1-10H3/b37-33+,38-34+
InChIKeyMIFTYDWWFOJPDT-YEQLPCBTSA-N
MW500.73 g/mol
LogP9.92
Rot. Bonds2

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

1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine (PubChem CID 20789308) has the molecular formula C36H40N2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
PubChem CID20789308
Molecular FormulaC36H40N2
Molecular Weight500.73 g/mol
Exact Mass500.32
IUPAC Name1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
SMILESCc1cc(C(C)(C)C)cc(C)c1/N=C1C(=N/c2c(C)cc(C(C)(C)C)cc2C)/c2cccc3cccc/1c23
InChIInChI=1S/C36H40N2/c1-21-17-26(35(5,6)7)18-22(2)31(21)37-33-28-15-11-13-25-14-12-16-29(30(25)28)34(33)38-32-23(3)19-27(20-24(32)4)36(8,9)10/h11-20H,1-10H3/b37-33+,38-34+
InChIKeyMIFTYDWWFOJPDT-YEQLPCBTSA-N
XLogP9.92
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 59.92
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,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 102526185
1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)
CID 87967621
7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
CID 58471068
1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 102242944
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350
tri(dmp-BIAN)Ga
CID 139168373
1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
CID 20789314
1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 18736437
1-N,2-N-bis[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 10930458
2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
CID 24862441
1-N,2-N-bis(4-bromo-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-phenylphenyl)acenaphthylene-1,2-diimine;1-N,2-N-bis(2-propan-2-ylphenyl)acenaphthylene-1,2-diimine;carbanide;pentakis(methyl 2-methylpropanoate);pentakis(nickel(2+))
CID 158253643

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine (CID 20789308) is 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine is Cc1cc(C(C)(C)C)cc(C)c1/N=C1C(=N/c2c(C)cc(C(C)(C)C)cc2C)/c2cccc3cccc/1c23.
What is the InChIKey of 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is MIFTYDWWFOJPDT-YEQLPCBTSA-N. The full InChI is InChI=1S/C36H40N2/c1-21-17-26(35(5,6)7)18-22(2)31(21)37-33-28-15-11-13-25-14-12-16-29(30(25)28)34(33)38-32-23(3)19-27(20-24(32)4)36(8,9)10/h11-20H,1-10H3/b37-33+,38-34+.
What are the key properties of 1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine?
1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 500.73 g/mol, XLogP of 9.92, 2 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(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 20789308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).