bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium

C44H54Cl2N2O4Ti — CID 137229364

IUPACbis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
SMILESC=CCCCOc1ccc(/N=C/c2cccc(C(C)(C)C)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cccc(C(C)(C)C)c2O)cc1.Cl[Ti]Cl
InChIInChI=1S/2C22H27NO2.2ClH.Ti/c2*1-5-6-7-15-25-19-13-11-18(12-14-19)23-16-17-9-8-10-20(21(17)24)22(2,3)4;;;/h2*5,8-14,16,24H,1,6-7,15H2,2-4H3;2*1H;/q;;;;+2/p-2/b23-16+;23-16-;;;
InChIKeyCFMDBYHCWHHZCT-QNPOIXOQSA-L
MW793.70 g/mol
LogP12.95
Rot. Bonds14

About bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium

bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium (PubChem CID 137229364) has the molecular formula C44H54Cl2N2O4Ti and a molecular weight of 793.70 g/mol. Its IUPAC name is bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium.

Molecular Properties

Compound Namebis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
PubChem CID137229364
Molecular FormulaC44H54Cl2N2O4Ti
Molecular Weight793.70 g/mol
Exact Mass792.29
IUPAC Namebis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
SMILESC=CCCCOc1ccc(/N=C/c2cccc(C(C)(C)C)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cccc(C(C)(C)C)c2O)cc1.Cl[Ti]Cl
InChIInChI=1S/2C22H27NO2.2ClH.Ti/c2*1-5-6-7-15-25-19-13-11-18(12-14-19)23-16-17-9-8-10-20(21(17)24)22(2,3)4;;;/h2*5,8-14,16,24H,1,6-7,15H2,2-4H3;2*1H;/q;;;;+2/p-2/b23-16+;23-16-;;;
InChIKeyCFMDBYHCWHHZCT-QNPOIXOQSA-L
XLogP12.95
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.70
LogP ≤ 512.95
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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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The IUPAC name of bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium (CID 137229364) is bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium.
What is the SMILES notation for bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The canonical SMILES for bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium is C=CCCCOc1ccc(/N=C/c2cccc(C(C)(C)C)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cccc(C(C)(C)C)c2O)cc1.Cl[Ti]Cl.
What is the InChIKey of bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The InChIKey is CFMDBYHCWHHZCT-QNPOIXOQSA-L. The full InChI is InChI=1S/2C22H27NO2.2ClH.Ti/c2*1-5-6-7-15-25-19-13-11-18(12-14-19)23-16-17-9-8-10-20(21(17)24)22(2,3)4;;;/h2*5,8-14,16,24H,1,6-7,15H2,2-4H3;2*1H;/q;;;;+2/p-2/b23-16+;23-16-;;;.
What are the key properties of bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium has a molecular weight of 793.70 g/mol, XLogP of 12.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium is sourced from PubChem (CID 137229364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).