carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium

C21H37Cl2OTi- — CID 162285588

IUPACcarbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
SMILESC1CCCC1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C15H24O.C5H10.CH3.2ClH.Ti/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-2-4-5-3-1;;;;/h8-9,16H,1-7H3;1-5H2;1H3;2*1H;/q;;-1;;;+2/p-2
InChIKeyOXAFUHKQGXFCGZ-UHFFFAOYSA-L
MW424.30 g/mol
LogP8.07
Rot. Bonds

About carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium

carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium (PubChem CID 162285588) has the molecular formula C21H37Cl2OTi- and a molecular weight of 424.30 g/mol. Its IUPAC name is carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium.

Molecular Properties

Compound Namecarbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
PubChem CID162285588
Molecular FormulaC21H37Cl2OTi-
Molecular Weight424.30 g/mol
Exact Mass423.17
IUPAC Namecarbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
SMILESC1CCCC1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C15H24O.C5H10.CH3.2ClH.Ti/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-2-4-5-3-1;;;;/h8-9,16H,1-7H3;1-5H2;1H3;2*1H;/q;;-1;;;+2/p-2
InChIKeyOXAFUHKQGXFCGZ-UHFFFAOYSA-L
XLogP8.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
2-tert-butyl-6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)ethyl]-4-methylphenol;dichlorotitanium
CID 11027093
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium?
The IUPAC name of carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium (CID 162285588) is carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium.
What is the SMILES notation for carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium?
The canonical SMILES for carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium is C1CCCC1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-].
What is the InChIKey of carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium?
The InChIKey is OXAFUHKQGXFCGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H24O.C5H10.CH3.2ClH.Ti/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-2-4-5-3-1;;;;/h8-9,16H,1-7H3;1-5H2;1H3;2*1H;/q;;-1;;;+2/p-2.
What are the key properties of carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium?
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium has a molecular weight of 424.30 g/mol, XLogP of 8.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium is sourced from PubChem (CID 162285588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).