tris(2-methylheptadecane);titanium(3+)

C54H111Ti — CID 23174974

IUPACtris(2-methylheptadecane);titanium(3+)
SMILES[CH2-]CCCCCCCCCCCCCCC(C)C.[CH2-]CCCCCCCCCCCCCCC(C)C.[CH2-]CCCCCCCCCCCCCCC(C)C.[Ti+3]
InChIInChI=1S/3C18H37.Ti/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;/h3*18H,1,4-17H2,2-3H3;/q3*-1;+3
InChIKeyKNPKUFFCJPJSDL-UHFFFAOYSA-N
MW808.35 g/mol
LogP20.81
Rot. Bonds42

About tris(2-methylheptadecane);titanium(3+)

tris(2-methylheptadecane);titanium(3+) (PubChem CID 23174974) has the molecular formula C54H111Ti and a molecular weight of 808.35 g/mol. Its IUPAC name is tris(2-methylheptadecane);titanium(3+).

Molecular Properties

Compound Nametris(2-methylheptadecane);titanium(3+)
PubChem CID23174974
Molecular FormulaC54H111Ti
Molecular Weight808.35 g/mol
Exact Mass807.82
IUPAC Nametris(2-methylheptadecane);titanium(3+)
SMILES[CH2-]CCCCCCCCCCCCCCC(C)C.[CH2-]CCCCCCCCCCCCCCC(C)C.[CH2-]CCCCCCCCCCCCCCC(C)C.[Ti+3]
InChIInChI=1S/3C18H37.Ti/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;/h3*18H,1,4-17H2,2-3H3;/q3*-1;+3
InChIKeyKNPKUFFCJPJSDL-UHFFFAOYSA-N
XLogP20.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.35
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 174186153
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CID 174186181
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CID 170567086
magnesium;2-methylheptane;propane
CID 140617225
tetrakis(2-methylhexane);titanium(4+)
CID 164789244
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
magnesium;butane;2-methylheptane
CID 154098905
zinc;butane;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylheptane
CID 174448716
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
2-methyltetratriacontane
CID 14275207
2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of tris(2-methylheptadecane);titanium(3+)?
The IUPAC name of tris(2-methylheptadecane);titanium(3+) (CID 23174974) is tris(2-methylheptadecane);titanium(3+).
What is the SMILES notation for tris(2-methylheptadecane);titanium(3+)?
The canonical SMILES for tris(2-methylheptadecane);titanium(3+) is [CH2-]CCCCCCCCCCCCCCC(C)C.[CH2-]CCCCCCCCCCCCCCC(C)C.[CH2-]CCCCCCCCCCCCCCC(C)C.[Ti+3].
What is the InChIKey of tris(2-methylheptadecane);titanium(3+)?
The InChIKey is KNPKUFFCJPJSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H37.Ti/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;/h3*18H,1,4-17H2,2-3H3;/q3*-1;+3.
What are the key properties of tris(2-methylheptadecane);titanium(3+)?
tris(2-methylheptadecane);titanium(3+) has a molecular weight of 808.35 g/mol, XLogP of 20.81, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylheptadecane);titanium(3+) is sourced from PubChem (CID 23174974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).