bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol

C40H31Cl4F3N2O3Ti2 — CID 158695131

IUPACbis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1ccc(/N=C/c2cccc(-c3ccccc3)c2O)cc1.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(/C=N/c2ccc(C(F)(F)F)cc2)cccc1-c1ccccc1
InChIInChI=1S/C20H14F3NO.C20H17NO2.4ClH.2Ti/c21-20(22,23)16-9-11-17(12-10-16)24-13-15-7-4-8-18(19(15)25)14-5-2-1-3-6-14;1-23-18-12-10-17(11-13-18)21-14-16-8-5-9-19(20(16)22)15-6-3-2-4-7-15;;;;;;/h1-13,25H;2-14,22H,1H3;4*1H;;/q;;;;;;2*+2/p-4/b24-13+;21-14+;;;;;;
InChIKeySVPFKNDZGOCPQB-XGNBPUBISA-J
MW882.24 g/mol
LogP13.40
Rot. Bonds7

About bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol

bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 158695131) has the molecular formula C40H31Cl4F3N2O3Ti2 and a molecular weight of 882.24 g/mol. Its IUPAC name is bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Namebis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID158695131
Molecular FormulaC40H31Cl4F3N2O3Ti2
Molecular Weight882.24 g/mol
Exact Mass880.00
IUPAC Namebis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1ccc(/N=C/c2cccc(-c3ccccc3)c2O)cc1.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(/C=N/c2ccc(C(F)(F)F)cc2)cccc1-c1ccccc1
InChIInChI=1S/C20H14F3NO.C20H17NO2.4ClH.2Ti/c21-20(22,23)16-9-11-17(12-10-16)24-13-15-7-4-8-18(19(15)25)14-5-2-1-3-6-14;1-23-18-12-10-17(11-13-18)21-14-16-8-5-9-19(20(16)22)15-6-3-2-4-7-15;;;;;;/h1-13,25H;2-14,22H,1H3;4*1H;;/q;;;;;;2*+2/p-4/b24-13+;21-14+;;;;;;
InChIKeySVPFKNDZGOCPQB-XGNBPUBISA-J
XLogP13.40
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.24
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 158695131) is bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol is COc1ccc(/N=C/c2cccc(-c3ccccc3)c2O)cc1.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(/C=N/c2ccc(C(F)(F)F)cc2)cccc1-c1ccccc1.
What is the InChIKey of bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is SVPFKNDZGOCPQB-XGNBPUBISA-J. The full InChI is InChI=1S/C20H14F3NO.C20H17NO2.4ClH.2Ti/c21-20(22,23)16-9-11-17(12-10-16)24-13-15-7-4-8-18(19(15)25)14-5-2-1-3-6-14;1-23-18-12-10-17(11-13-18)21-14-16-8-5-9-19(20(16)22)15-6-3-2-4-7-15;;;;;;/h1-13,25H;2-14,22H,1H3;4*1H;;/q;;;;;;2*+2/p-4/b24-13+;21-14+;;;;;;.
What are the key properties of bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 882.24 g/mol, XLogP of 13.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichlorotitanium);2-[(4-methoxyphenyl)iminomethyl]-6-phenylphenol;2-phenyl-6-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 158695131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).