tetrakis(2-methylhexane);titanium(4+)

C28H60Ti — CID 164789244

IUPACtetrakis(2-methylhexane);titanium(4+)
SMILES[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[Ti+4]
InChIInChI=1S/4C7H15.Ti/c4*1-4-5-6-7(2)3;/h4*7H,1,4-6H2,2-3H3;/q4*-1;+4
InChIKeyHNFPINXDVSJHHB-UHFFFAOYSA-N
MW444.66 g/mol
LogP10.58
Rot. Bonds12

About tetrakis(2-methylhexane);titanium(4+)

tetrakis(2-methylhexane);titanium(4+) (PubChem CID 164789244) has the molecular formula C28H60Ti and a molecular weight of 444.66 g/mol. Its IUPAC name is tetrakis(2-methylhexane);titanium(4+).

Molecular Properties

Compound Nametetrakis(2-methylhexane);titanium(4+)
PubChem CID164789244
Molecular FormulaC28H60Ti
Molecular Weight444.66 g/mol
Exact Mass444.42
IUPAC Nametetrakis(2-methylhexane);titanium(4+)
SMILES[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[Ti+4]
InChIInChI=1S/4C7H15.Ti/c4*1-4-5-6-7(2)3;/h4*7H,1,4-6H2,2-3H3;/q4*-1;+4
InChIKeyHNFPINXDVSJHHB-UHFFFAOYSA-N
XLogP10.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyloctane;titanium(4+);trihydroxide
CID 174186181
cobalt;2-methylheptane
CID 170567086
tris(2-methylheptadecane);titanium(3+)
CID 23174974
magnesium;2-methylheptane;propane
CID 140617225
2-methylnonane;titanium;hydrate
CID 174186153
magnesium;butane;2-methylheptane
CID 154098905
2-methylpentane;rubidium(1+)
CID 163579122
zinc bis(2-methylpentane)
CID 11481754
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
tris(2-methylpentane);zirconium(3+);hydrate
CID 164789251
2-methylpentane;zirconium(4+);trihydroxide
CID 172719510

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methylhexane);titanium(4+)?
The IUPAC name of tetrakis(2-methylhexane);titanium(4+) (CID 164789244) is tetrakis(2-methylhexane);titanium(4+).
What is the SMILES notation for tetrakis(2-methylhexane);titanium(4+)?
The canonical SMILES for tetrakis(2-methylhexane);titanium(4+) is [CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[CH2-]CCCC(C)C.[Ti+4].
What is the InChIKey of tetrakis(2-methylhexane);titanium(4+)?
The InChIKey is HNFPINXDVSJHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H15.Ti/c4*1-4-5-6-7(2)3;/h4*7H,1,4-6H2,2-3H3;/q4*-1;+4.
What are the key properties of tetrakis(2-methylhexane);titanium(4+)?
tetrakis(2-methylhexane);titanium(4+) has a molecular weight of 444.66 g/mol, XLogP of 10.58, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylhexane);titanium(4+) is sourced from PubChem (CID 164789244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).