bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium

C52H54Cl2N2O4Ti — CID 137176075

IUPACbis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
SMILESC=CCCOc1ccccc1/N=C/c1cccc(C(C)(C)c2ccccc2)c1O.C=CCCOc1ccccc1/N=C\c1cccc(C(C)(C)c2ccccc2)c1O.Cl[Ti]Cl
InChIInChI=1S/2C26H27NO2.2ClH.Ti/c2*1-4-5-18-29-24-17-10-9-16-23(24)27-19-20-12-11-15-22(25(20)28)26(2,3)21-13-7-6-8-14-21;;;/h2*4,6-17,19,28H,1,5,18H2,2-3H3;2*1H;/q;;;;+2/p-2/b27-19+;27-19-;;;
InChIKeyGJAJWRABCWHMTR-JTRVHICJSA-L
MW889.79 g/mol
LogP14.22
Rot. Bonds16

About bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium

bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium (PubChem CID 137176075) has the molecular formula C52H54Cl2N2O4Ti and a molecular weight of 889.79 g/mol. Its IUPAC name is bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium.

Molecular Properties

Compound Namebis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
PubChem CID137176075
Molecular FormulaC52H54Cl2N2O4Ti
Molecular Weight889.79 g/mol
Exact Mass888.29
IUPAC Namebis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
SMILESC=CCCOc1ccccc1/N=C/c1cccc(C(C)(C)c2ccccc2)c1O.C=CCCOc1ccccc1/N=C\c1cccc(C(C)(C)c2ccccc2)c1O.Cl[Ti]Cl
InChIInChI=1S/2C26H27NO2.2ClH.Ti/c2*1-4-5-18-29-24-17-10-9-16-23(24)27-19-20-12-11-15-22(25(20)28)26(2,3)21-13-7-6-8-14-21;;;/h2*4,6-17,19,28H,1,5,18H2,2-3H3;2*1H;/q;;;;+2/p-2/b27-19+;27-19-;;;
InChIKeyGJAJWRABCWHMTR-JTRVHICJSA-L
XLogP14.22
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.79
LogP ≤ 514.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137211467
bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137229364
bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137225972
2-[[2-[2-[2-[(2-hydroxyphenyl)methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenol
CID 3742462
2-(2-phenylpropan-2-yl)-6-(pyrrol-1-yliminomethyl)phenol
CID 136503558
2-ethoxy-6-[[2-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 135657486
2-[[2-[2-[2-[2-[(2-hydroxyphenyl)methylideneamino]phenoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenol
CID 136857641
2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402
bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)
CID 160877005
3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol
CID 136908456

Frequently Asked Questions

What is the IUPAC name of bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
The IUPAC name of bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium (CID 137176075) is bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium.
What is the SMILES notation for bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
The canonical SMILES for bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium is C=CCCOc1ccccc1/N=C/c1cccc(C(C)(C)c2ccccc2)c1O.C=CCCOc1ccccc1/N=C\c1cccc(C(C)(C)c2ccccc2)c1O.Cl[Ti]Cl.
What is the InChIKey of bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
The InChIKey is GJAJWRABCWHMTR-JTRVHICJSA-L. The full InChI is InChI=1S/2C26H27NO2.2ClH.Ti/c2*1-4-5-18-29-24-17-10-9-16-23(24)27-19-20-12-11-15-22(25(20)28)26(2,3)21-13-7-6-8-14-21;;;/h2*4,6-17,19,28H,1,5,18H2,2-3H3;2*1H;/q;;;;+2/p-2/b27-19+;27-19-;;;.
What are the key properties of bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium has a molecular weight of 889.79 g/mol, XLogP of 14.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium is sourced from PubChem (CID 137176075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).