N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine

C81H91N3 — CID 101345246

IUPACN-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine
SMILESCC(C)(C)c1ccc(C(c2ccc(/N=C/c3cccc(/C=N/c4ccc(C(c5ccc(C(C)(C)C)cc5)(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C81H91N3/c1-74(2,3)56-22-34-62(35-23-56)80(63-36-24-57(25-37-63)75(4,5)6,64-38-26-58(27-39-64)76(7,8)9)68-46-50-70(51-47-68)82-54-72-20-19-21-73(84-72)55-83-71-52-48-69(49-53-71)81(65-40-28-59(29-41-65)77(10,11)12,66-42-30-60(31-43-66)78(13,14)15)67-44-32-61(33-45-67)79(16,17)18/h19-55H,1-18H3/b82-54+,83-55+
InChIKeyHZHFUEJJONSZOA-BUSPMDSRSA-N
MW1106.64 g/mol
LogP21.13
Rot. Bonds12

About N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine

N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine (PubChem CID 101345246) has the molecular formula C81H91N3 and a molecular weight of 1106.64 g/mol. Its IUPAC name is N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound NameN-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine
PubChem CID101345246
Molecular FormulaC81H91N3
Molecular Weight1106.64 g/mol
Exact Mass1105.72
IUPAC NameN-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine
SMILESCC(C)(C)c1ccc(C(c2ccc(/N=C/c3cccc(/C=N/c4ccc(C(c5ccc(C(C)(C)C)cc5)(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C81H91N3/c1-74(2,3)56-22-34-62(35-23-56)80(63-36-24-57(25-37-63)75(4,5)6,64-38-26-58(27-39-64)76(7,8)9)68-46-50-70(51-47-68)82-54-72-20-19-21-73(84-72)55-83-71-52-48-69(49-53-71)81(65-40-28-59(29-41-65)77(10,11)12,66-42-30-60(31-43-66)78(13,14)15)67-44-32-61(33-45-67)79(16,17)18/h19-55H,1-18H3/b82-54+,83-55+
InChIKeyHZHFUEJJONSZOA-BUSPMDSRSA-N
XLogP21.13
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.64
LogP ≤ 521.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,4,5,6-pentamethylphenyl)-1-[6-[(2,3,4,5,6-pentamethylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 90442397
2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 136635876
carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 22968339
2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol
CID 177418158
1-(6-pyridin-2-yl-2-pyridinyl)-N-[4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]phenyl]methanimine
CID 68534442
N-(3-chlorophenyl)-1-[6-[(3-chlorophenyl)iminomethyl]-2-pyridinyl]methanimine
CID 21130230
3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
CID 71292598
zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)
CID 139163976
(2R)-2-[[6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]-2-pyridinyl]methylideneamino]-3,3-dimethylbutan-1-ol
CID 2818120
N-(2,6-diethylphenyl)-1-[6-[(2,6-diethylphenyl)iminomethyl]-2-pyridinyl]methanimine;iron(3+);trichloride
CID 70014772
1-(6-methyl-2-pyridinyl)-N-[2-[4-[(6-methyl-2-pyridinyl)methylideneamino]phenyl]ethyl]methanimine
CID 102590474
N-(4-tert-butylphenyl)-1-(1-methylpyrrol-3-yl)methanimine
CID 50853607

Frequently Asked Questions

What is the IUPAC name of N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine?
The IUPAC name of N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine (CID 101345246) is N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine.
What is the SMILES notation for N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine?
The canonical SMILES for N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine is CC(C)(C)c1ccc(C(c2ccc(/N=C/c3cccc(/C=N/c4ccc(C(c5ccc(C(C)(C)C)cc5)(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine?
The InChIKey is HZHFUEJJONSZOA-BUSPMDSRSA-N. The full InChI is InChI=1S/C81H91N3/c1-74(2,3)56-22-34-62(35-23-56)80(63-36-24-57(25-37-63)75(4,5)6,64-38-26-58(27-39-64)76(7,8)9)68-46-50-70(51-47-68)82-54-72-20-19-21-73(84-72)55-83-71-52-48-69(49-53-71)81(65-40-28-59(29-41-65)77(10,11)12,66-42-30-60(31-43-66)78(13,14)15)67-44-32-61(33-45-67)79(16,17)18/h19-55H,1-18H3/b82-54+,83-55+.
What are the key properties of N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine?
N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine has a molecular weight of 1106.64 g/mol, XLogP of 21.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 101345246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).