2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol

C48H47NO — CID 137234465

IUPAC2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol
SMILESCc1cc(C)c(/N=C/c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(C2CCCC2)c1
InChIInChI=1S/C48H47NO/c1-34-29-35(2)45(43(30-34)36-19-17-18-20-36)49-33-37-31-42(32-44(46(37)50)47(3,4)38-21-9-5-10-22-38)48(39-23-11-6-12-24-39,40-25-13-7-14-26-40)41-27-15-8-16-28-41/h5-16,21-33,36,50H,17-20H2,1-4H3/b49-33+
InChIKeyXJXIKANVSXXUMP-WBTPITFISA-N
MW653.91 g/mol
LogP12.13
Rot. Bonds9

About 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol

2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol (PubChem CID 137234465) has the molecular formula C48H47NO and a molecular weight of 653.91 g/mol. Its IUPAC name is 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol.

Molecular Properties

Compound Name2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol
PubChem CID137234465
Molecular FormulaC48H47NO
Molecular Weight653.91 g/mol
Exact Mass653.37
IUPAC Name2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol
SMILESCc1cc(C)c(/N=C/c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(C2CCCC2)c1
InChIInChI=1S/C48H47NO/c1-34-29-35(2)45(43(30-34)36-19-17-18-20-36)49-33-37-31-42(32-44(46(37)50)47(3,4)38-21-9-5-10-22-38)48(39-23-11-6-12-24-39,40-25-13-7-14-26-40)41-27-15-8-16-28-41/h5-16,21-33,36,50H,17-20H2,1-4H3/b49-33+
InChIKeyXJXIKANVSXXUMP-WBTPITFISA-N
XLogP12.13
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 512.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,4-ditert-butyl-6-[(2-cyclopentylphenyl)iminomethyl]phenol
CID 137225849
2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol
CID 137234453
2-(iodoiminomethyl)-4-methyl-6-(2-phenylpropan-2-yl)phenol
CID 173494309
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol
CID 137203959
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
CID 173159985
2-tert-butyl-6-[(2,6-dicyclohexylphenyl)iminomethyl]phenol
CID 137225880
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2-[[2-[[3,5-bis(2-phenylpropan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol;methanol
CID 171500786
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
2,4-bis(2-phenylpropan-2-yl)-6-[(2-propan-2-ylphenyl)iminomethyl]phenol
CID 136694058
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 137234439

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol?
The IUPAC name of 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol (CID 137234465) is 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol.
What is the SMILES notation for 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol?
The canonical SMILES for 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol is Cc1cc(C)c(/N=C/c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(C2CCCC2)c1.
What is the InChIKey of 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol?
The InChIKey is XJXIKANVSXXUMP-WBTPITFISA-N. The full InChI is InChI=1S/C48H47NO/c1-34-29-35(2)45(43(30-34)36-19-17-18-20-36)49-33-37-31-42(32-44(46(37)50)47(3,4)38-21-9-5-10-22-38)48(39-23-11-6-12-24-39,40-25-13-7-14-26-40)41-27-15-8-16-28-41/h5-16,21-33,36,50H,17-20H2,1-4H3/b49-33+.
What are the key properties of 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol?
2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol has a molecular weight of 653.91 g/mol, XLogP of 12.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol is sourced from PubChem (CID 137234465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).