2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium

C28H40Cl2N2O2Ti — CID 135979954

IUPAC2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
SMILESCC(C)(C)c1cccc(/C=N\CCCCCC/N=C/c2cccc(C(C)(C)C)c2O)c1O.Cl[Ti]Cl
InChIInChI=1S/C28H40N2O2.2ClH.Ti/c1-27(2,3)23-15-11-13-21(25(23)31)19-29-17-9-7-8-10-18-30-20-22-14-12-16-24(26(22)32)28(4,5)6;;;/h11-16,19-20,31-32H,7-10,17-18H2,1-6H3;2*1H;/q;;;+2/p-2/b29-19-,30-20+;;;
InChIKeyUECKMSRENDSJSW-OSQXZXISSA-L
MW555.41 g/mol
LogP8.17
Rot. Bonds9

About 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium

2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium (PubChem CID 135979954) has the molecular formula C28H40Cl2N2O2Ti and a molecular weight of 555.41 g/mol. Its IUPAC name is 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium.

Molecular Properties

Compound Name2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
PubChem CID135979954
Molecular FormulaC28H40Cl2N2O2Ti
Molecular Weight555.41 g/mol
Exact Mass554.19
IUPAC Name2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
SMILESCC(C)(C)c1cccc(/C=N\CCCCCC/N=C/c2cccc(C(C)(C)C)c2O)c1O.Cl[Ti]Cl
InChIInChI=1S/C28H40N2O2.2ClH.Ti/c1-27(2,3)23-15-11-13-21(25(23)31)19-29-17-9-7-8-10-18-30-20-22-14-12-16-24(26(22)32)28(4,5)6;;;/h11-16,19-20,31-32H,7-10,17-18H2,1-6H3;2*1H;/q;;;+2/p-2/b29-19-,30-20+;;;
InChIKeyUECKMSRENDSJSW-OSQXZXISSA-L
XLogP8.17
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-methylphenol
CID 140501290
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-tert-butyl-6-(cyclohexyliminomethyl)phenol;dichlorotitanium
CID 175086437
2-[6-[(2-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-6-methoxyphenol
CID 136851289
dichlorotitanium;2-[3-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 135852922
bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137229364
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617
2,6-bis[3-(dimethylamino)propyliminomethyl]phenol
CID 136704302
bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)
CID 160877005
dichlorozirconium;2-[3-[(2-hydroxy-3-methylphenyl)methylideneamino]propyliminomethyl]-6-methylphenol
CID 135997406
2-tert-butyl-6-[(1-methoxy-2-methylpropan-2-yl)iminomethyl]phenol
CID 136842036
2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol
CID 135507674

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium?
The IUPAC name of 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium (CID 135979954) is 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium.
What is the SMILES notation for 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium?
The canonical SMILES for 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium is CC(C)(C)c1cccc(/C=N\CCCCCC/N=C/c2cccc(C(C)(C)C)c2O)c1O.Cl[Ti]Cl.
What is the InChIKey of 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium?
The InChIKey is UECKMSRENDSJSW-OSQXZXISSA-L. The full InChI is InChI=1S/C28H40N2O2.2ClH.Ti/c1-27(2,3)23-15-11-13-21(25(23)31)19-29-17-9-7-8-10-18-30-20-22-14-12-16-24(26(22)32)28(4,5)6;;;/h11-16,19-20,31-32H,7-10,17-18H2,1-6H3;2*1H;/q;;;+2/p-2/b29-19-,30-20+;;;.
What are the key properties of 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium?
2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium has a molecular weight of 555.41 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium is sourced from PubChem (CID 135979954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).