tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))

C72H64N4O8Ti2 — CID 139136922

IUPACtetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[Ti+4].[Ti+4]
InChIInChI=1S/2C20H16N2O2.4C8H10O.2Ti/c2*23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;4*1-6-4-3-5-7(2)8(6)9;;/h2*1-14,23-24H;4*3-5,9H,1-2H3;;/q;;;;;;2*+4/p-8/b2*21-13+,22-14+;;;;;;
InChIKeyKEBFDPWXOBQJRV-AUGNJPORSA-F
MW1209.06 g/mol
LogP12.17
Rot. Bonds8

About tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))

tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+)) (PubChem CID 139136922) has the molecular formula C72H64N4O8Ti2 and a molecular weight of 1209.06 g/mol. Its IUPAC name is tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))
PubChem CID139136922
Molecular FormulaC72H64N4O8Ti2
Molecular Weight1209.06 g/mol
Exact Mass1208.37
IUPAC Nametetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))
SMILESCc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[Ti+4].[Ti+4]
InChIInChI=1S/2C20H16N2O2.4C8H10O.2Ti/c2*23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;4*1-6-4-3-5-7(2)8(6)9;;/h2*1-14,23-24H;4*3-5,9H,1-2H3;;/q;;;;;;2*+4/p-8/b2*21-13+,22-14+;;;;;;
InChIKeyKEBFDPWXOBQJRV-AUGNJPORSA-F
XLogP12.17
TPSA233.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.06
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

nickel;2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate
CID 58725494
bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);uranium(4+)
CID 139115041
2-[(4-methylphenyl)iminomethyl]phenolate
CID 140586343
2-[[4,5-dimethoxy-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate
CID 101450590
methanol;tetrakis(4-methyl-2-[(2-oxidophenyl)methylideneamino]phenolate);tetrakis(nickel(2+))
CID 139177480
1-(2-methylphenyl)-N-[2-[2-[(2-methylphenyl)methylideneamino]phenyl]phenyl]methanimine
CID 2197917
2-[(2-methylphenyl)methylideneamino]phenol
CID 11009223
1-(2-ethenylphenyl)-N-(2-methylphenyl)methanimine
CID 145489460
carbanide;chromium;2-methyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135967147
5-chloro-2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]diazenyl]phenolate;nickel(2+)
CID 23631665
1-(3-tert-butyl-2-methylphenyl)-N-(2-methylphenyl)methanimine
CID 59926441
2-[(2-oxidophenyl)iminomethyl]phenolate;platinum(2+);pyridin-4-ylmethanol
CID 10186083

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))?
The IUPAC name of tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+)) (CID 139136922) is tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+)).
What is the SMILES notation for tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))?
The canonical SMILES for tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+)) is Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))?
The InChIKey is KEBFDPWXOBQJRV-AUGNJPORSA-F. The full InChI is InChI=1S/2C20H16N2O2.4C8H10O.2Ti/c2*23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;4*1-6-4-3-5-7(2)8(6)9;;/h2*1-14,23-24H;4*3-5,9H,1-2H3;;/q;;;;;;2*+4/p-8/b2*21-13+,22-14+;;;;;;.
What are the key properties of tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+))?
tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+)) has a molecular weight of 1209.06 g/mol, XLogP of 12.17, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-dimethylphenolate);bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(titanium(4+)) is sourced from PubChem (CID 139136922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).