carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol

C17H28Cl2OTi-6 — CID 87555289

IUPACcarbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol
SMILESCc1ccccc1O.Cl[Ti]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C7H8O.C5H5.5CH3.2ClH.Ti/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;;;;;;;;/h2-5,8H,1H3;1-3H,4H2;5*1H3;2*1H;/q;6*-1;;;+2/p-2
InChIKeyXGHXWTMTTQGQHL-UHFFFAOYSA-L
MW367.18 g/mol
LogP6.63
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol

carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol (PubChem CID 87555289) has the molecular formula C17H28Cl2OTi-6 and a molecular weight of 367.18 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol
PubChem CID87555289
Molecular FormulaC17H28Cl2OTi-6
Molecular Weight367.18 g/mol
Exact Mass366.10
IUPAC Namecarbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol
SMILESCc1ccccc1O.Cl[Ti]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C7H8O.C5H5.5CH3.2ClH.Ti/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;;;;;;;;/h2-5,8H,1H3;1-3H,4H2;5*1H3;2*1H;/q;6*-1;;;+2/p-2
InChIKeyXGHXWTMTTQGQHL-UHFFFAOYSA-L
XLogP6.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.18
LogP ≤ 56.63
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

bis(cyclopenta-1,3-diene);bis(2,6-dimethylphenol);zirconium(2+)
CID 22676114
cyclopenta-1,3-diene;hexafluoroantimony(1-);iron(3+);1,2-xylene
CID 21188889
cyclopenta-1,3-diene;iron(2+);2-methylphenolate
CID 174698889
bis(cyclopenta-1,3-diene);naphthalene;nickel(2+)
CID 174807203
cyclopenta-1,3-diene;phenol;titanium;chloride
CID 19734747
cyclopenta-1,3-diene;phenol;titanium;hydrochloride
CID 173190949
CID 173257626
CID 173257626
carbanide;cyclopenta-1,3-diene;methanol;3-methylquinolin-4-ol;titanium
CID 175107123
1,2-dichlorobenzene;2-methylphenol
CID 159780398
bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)
CID 87844517
bis(cyclopenta-1,3-diene);iron(2+);methanol
CID 175123773
cyclohexane;2-methylphenol
CID 70504255

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol?
The IUPAC name of carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol (CID 87555289) is carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol is Cc1ccccc1O.Cl[Ti]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol?
The InChIKey is XGHXWTMTTQGQHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8O.C5H5.5CH3.2ClH.Ti/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;;;;;;;;/h2-5,8H,1H3;1-3H,4H2;5*1H3;2*1H;/q;6*-1;;;+2/p-2.
What are the key properties of carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol?
carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol has a molecular weight of 367.18 g/mol, XLogP of 6.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;dichlorotitanium;2-methylphenol is sourced from PubChem (CID 87555289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).