dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide

C21H25Cl2OTi- — CID 140556294

IUPACdichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide
SMILESCC(C)c1cccc(C(C)C)c1O.Cl[Ti]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H18O.C9H7.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-5-9-7-3-6-8(9)4-1;;;/h5-9,13H,1-4H3;1-7H;2*1H;/q;-1;;;+2/p-2
InChIKeyXNITYZUOTSCDAF-UHFFFAOYSA-L
MW412.20 g/mol
LogP7.57
Rot. Bonds2

About dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide

dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide (PubChem CID 140556294) has the molecular formula C21H25Cl2OTi- and a molecular weight of 412.20 g/mol. Its IUPAC name is dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide.

Molecular Properties

Compound Namedichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide
PubChem CID140556294
Molecular FormulaC21H25Cl2OTi-
Molecular Weight412.20 g/mol
Exact Mass411.08
IUPAC Namedichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide
SMILESCC(C)c1cccc(C(C)C)c1O.Cl[Ti]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H18O.C9H7.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-5-9-7-3-6-8(9)4-1;;;/h5-9,13H,1-4H3;1-7H;2*1H;/q;-1;;;+2/p-2
InChIKeyXNITYZUOTSCDAF-UHFFFAOYSA-L
XLogP7.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.20
LogP ≤ 57.57
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

CID 173187656
CID 173187656
2,6-di(propan-2-yl)phenol;silver
CID 174803720
CID 173008523
CID 173008523
bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
CID 162097269
chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)
CID 172681800
bis(1H-inden-1-ide);2-methanidylpropane;silylidenezirconium;hydrochloride
CID 172718610
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
magnesium;1H-inden-1-ide;bromide
CID 12823996
bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
carbanide;1H-inden-1-ide;titanium(3+);trichloride
CID 157275442

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide?
The IUPAC name of dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide (CID 140556294) is dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide.
What is the SMILES notation for dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide?
The canonical SMILES for dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide is CC(C)c1cccc(C(C)C)c1O.Cl[Ti]Cl.c1ccc2[cH-]ccc2c1.
What is the InChIKey of dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide?
The InChIKey is XNITYZUOTSCDAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18O.C9H7.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-5-9-7-3-6-8(9)4-1;;;/h5-9,13H,1-4H3;1-7H;2*1H;/q;-1;;;+2/p-2.
What are the key properties of dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide?
dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide has a molecular weight of 412.20 g/mol, XLogP of 7.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;2,6-di(propan-2-yl)phenol;1H-inden-1-ide is sourced from PubChem (CID 140556294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).