bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride

C54H60Cl2N2O2Ti — CID 159591478

IUPACbis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride
SMILESCC(C)(C)c1cc(/C(=N/c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C(=N/c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C27H31NO.2ClH.Ti/c2*1-26(2,3)20-17-22(25(29)23(18-20)27(4,5)6)24(19-13-9-7-10-14-19)28-21-15-11-8-12-16-21;;;/h2*7-18,29H,1-6H3;2*1H;/q;;;;+4/p-4/b2*28-24+;;;
InChIKeyIXZMCBSDRAFTFC-WOVCEZFWSA-J
MW887.86 g/mol
LogP7.05
Rot. Bonds6

About bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride

bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride (PubChem CID 159591478) has the molecular formula C54H60Cl2N2O2Ti and a molecular weight of 887.86 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride
PubChem CID159591478
Molecular FormulaC54H60Cl2N2O2Ti
Molecular Weight887.86 g/mol
Exact Mass886.35
IUPAC Namebis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride
SMILESCC(C)(C)c1cc(/C(=N/c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C(=N/c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C27H31NO.2ClH.Ti/c2*1-26(2,3)20-17-22(25(29)23(18-20)27(4,5)6)24(19-13-9-7-10-14-19)28-21-15-11-8-12-16-21;;;/h2*7-18,29H,1-6H3;2*1H;/q;;;;+4/p-4/b2*28-24+;;;
InChIKeyIXZMCBSDRAFTFC-WOVCEZFWSA-J
XLogP7.05
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.86
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
N-[5-(1,1-difluoroethyl)-3-pyridinyl]-1,1-diphenylmethanimine
CID 90020358
4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline
CID 3577590
2-[5-(benzhydrylideneamino)-2-pyridinyl]propan-2-ol
CID 121256190
1,1-bis(3-methylphenyl)-N-phenylmethanimine
CID 59167245
N-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]methanimine
CID 2317227
1,2,3,5-tetratert-butylbenzene
CID 18679123
sodium N-phenylbenzenecarboximidate
CID 101478237
1-(4-chlorophenyl)-N,1-diphenylmethanimine
CID 2803926
N-(3,5-dimethylphenyl)-1,1-diphenylmethanimine
CID 11033428
4-(benzhydrylideneamino)benzene-1,2-diol
CID 175353708

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride?
The IUPAC name of bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride (CID 159591478) is bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride.
What is the SMILES notation for bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride?
The canonical SMILES for bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride is CC(C)(C)c1cc(/C(=N/c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C(=N/c2ccccc2)c2ccccc2)c([O-])c(C(C)(C)C)c1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride?
The InChIKey is IXZMCBSDRAFTFC-WOVCEZFWSA-J. The full InChI is InChI=1S/2C27H31NO.2ClH.Ti/c2*1-26(2,3)20-17-22(25(29)23(18-20)27(4,5)6)24(19-13-9-7-10-14-19)28-21-15-11-8-12-16-21;;;/h2*7-18,29H,1-6H3;2*1H;/q;;;;+4/p-4/b2*28-24+;;;.
What are the key properties of bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride?
bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride has a molecular weight of 887.86 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-(C,N-diphenylcarbonimidoyl)phenolate);titanium(4+);dichloride is sourced from PubChem (CID 159591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).