bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium

C58H66Cl2N2O4Ti — CID 137225972

IUPACbis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
SMILESC=CCOc1cccc(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.C=CCOc1cccc(/N=C\c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.Cl[Ti]Cl
InChIInChI=1S/2C29H33NO2.2ClH.Ti/c2*1-7-16-32-25-15-11-14-24(19-25)30-20-21-17-23(28(2,3)4)18-26(27(21)31)29(5,6)22-12-9-8-10-13-22;;;/h2*7-15,17-20,31H,1,16H2,2-6H3;2*1H;/q;;;;+2/p-2/b30-20+;30-20-;;;
InChIKeyOTBJMELDLWNMIM-ZHCBZJAISA-L
MW973.95 g/mol
LogP16.04
Rot. Bonds14

About bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium

bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium (PubChem CID 137225972) has the molecular formula C58H66Cl2N2O4Ti and a molecular weight of 973.95 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium.

Molecular Properties

Compound Namebis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
PubChem CID137225972
Molecular FormulaC58H66Cl2N2O4Ti
Molecular Weight973.95 g/mol
Exact Mass972.39
IUPAC Namebis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
SMILESC=CCOc1cccc(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.C=CCOc1cccc(/N=C\c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.Cl[Ti]Cl
InChIInChI=1S/2C29H33NO2.2ClH.Ti/c2*1-7-16-32-25-15-11-14-24(19-25)30-20-21-17-23(28(2,3)4)18-26(27(21)31)29(5,6)22-12-9-8-10-13-22;;;/h2*7-15,17-20,31H,1,16H2,2-6H3;2*1H;/q;;;;+2/p-2/b30-20+;30-20-;;;
InChIKeyOTBJMELDLWNMIM-ZHCBZJAISA-L
XLogP16.04
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.95
LogP ≤ 516.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)
CID 137211426
bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137211467
bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137176075
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol
CID 137225956
2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137082080
bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137229364
2-[[2-[[3,5-bis(2-phenylpropan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol;methanol
CID 171500786
2,4-bis(2-phenylpropan-2-yl)-6-[(2-propan-2-ylphenyl)iminomethyl]phenol
CID 136694058
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 136760092

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The IUPAC name of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium (CID 137225972) is bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium.
What is the SMILES notation for bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The canonical SMILES for bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium is C=CCOc1cccc(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.C=CCOc1cccc(/N=C\c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.Cl[Ti]Cl.
What is the InChIKey of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The InChIKey is OTBJMELDLWNMIM-ZHCBZJAISA-L. The full InChI is InChI=1S/2C29H33NO2.2ClH.Ti/c2*1-7-16-32-25-15-11-14-24(19-25)30-20-21-17-23(28(2,3)4)18-26(27(21)31)29(5,6)22-12-9-8-10-13-22;;;/h2*7-15,17-20,31H,1,16H2,2-6H3;2*1H;/q;;;;+2/p-2/b30-20+;30-20-;;;.
What are the key properties of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium has a molecular weight of 973.95 g/mol, XLogP of 16.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium is sourced from PubChem (CID 137225972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).