bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium

C54H56Cl4N2O4Ti — CID 137211467

IUPACbis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
SMILESC=CCCCOc1ccc(/N=C/c2cc(Cl)cc(C(C)(C)c3ccccc3)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cc(Cl)cc(C(C)(C)c3ccccc3)c2O)cc1.Cl[Ti]Cl
InChIInChI=1S/2C27H28ClNO2.2ClH.Ti/c2*1-4-5-9-16-31-24-14-12-23(13-15-24)29-19-20-17-22(28)18-25(26(20)30)27(2,3)21-10-7-6-8-11-21;;;/h2*4,6-8,10-15,17-19,30H,1,5,9,16H2,2-3H3;2*1H;/q;;;;+2/p-2/b29-19+;29-19-;;;
InChIKeyDWLZMIHIGYNVFG-PCACIZMPSA-L
MW986.73 g/mol
LogP16.31
Rot. Bonds18

About bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium

bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium (PubChem CID 137211467) has the molecular formula C54H56Cl4N2O4Ti and a molecular weight of 986.73 g/mol. Its IUPAC name is bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium.

Molecular Properties

Compound Namebis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
PubChem CID137211467
Molecular FormulaC54H56Cl4N2O4Ti
Molecular Weight986.73 g/mol
Exact Mass984.25
IUPAC Namebis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
SMILESC=CCCCOc1ccc(/N=C/c2cc(Cl)cc(C(C)(C)c3ccccc3)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cc(Cl)cc(C(C)(C)c3ccccc3)c2O)cc1.Cl[Ti]Cl
InChIInChI=1S/2C27H28ClNO2.2ClH.Ti/c2*1-4-5-9-16-31-24-14-12-23(13-15-24)29-19-20-17-22(28)18-25(26(20)30)27(2,3)21-10-7-6-8-11-21;;;/h2*4,6-8,10-15,17-19,30H,1,5,9,16H2,2-3H3;2*1H;/q;;;;+2/p-2/b29-19+;29-19-;;;
InChIKeyDWLZMIHIGYNVFG-PCACIZMPSA-L
XLogP16.31
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.73
LogP ≤ 516.31
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-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol
CID 137211482
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
bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137176075
2,4-dichloro-6-[(4-propoxyphenyl)iminomethyl]phenol
CID 4662873
4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol
CID 137229207
2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol
CID 137225956
1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene
CID 158223803
1,3-dibromo-2-[3-[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-5-[1-(3,5-dichloro-4-pent-4-enoxyphenyl)-1-phenylethyl]-2-pent-4-enoxybenzene;bis(1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene);bis(1-prop-2-enoxy-4-[2-[4-[3-[4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]benzene)
CID 159976279
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
2-[(4-chlorophenyl)iminomethyl]-5-prop-2-enoxyphenol
CID 3427479

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
The IUPAC name of bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium (CID 137211467) is bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium.
What is the SMILES notation for bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
The canonical SMILES for bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium is C=CCCCOc1ccc(/N=C/c2cc(Cl)cc(C(C)(C)c3ccccc3)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cc(Cl)cc(C(C)(C)c3ccccc3)c2O)cc1.Cl[Ti]Cl.
What is the InChIKey of bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
The InChIKey is DWLZMIHIGYNVFG-PCACIZMPSA-L. The full InChI is InChI=1S/2C27H28ClNO2.2ClH.Ti/c2*1-4-5-9-16-31-24-14-12-23(13-15-24)29-19-20-17-22(28)18-25(26(20)30)27(2,3)21-10-7-6-8-11-21;;;/h2*4,6-8,10-15,17-19,30H,1,5,9,16H2,2-3H3;2*1H;/q;;;;+2/p-2/b29-19+;29-19-;;;.
What are the key properties of bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium?
bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium has a molecular weight of 986.73 g/mol, XLogP of 16.31, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium is sourced from PubChem (CID 137211467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).