2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride

C19H27Cl2OTi — CID 172789167

IUPAC2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC1=CC(C)C=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C12H18O.C7H10.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6-3-4-7(2)5-6;;;/h5-9,13H,1-4H3;3-6H,1-2H3;2*1H;/q;;;;+3/p-3
InChIKeyJZHKDNHOHXJSLV-UHFFFAOYSA-K
MW390.20 g/mol
LogP-0.85
Rot. Bonds2

About 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride

2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride (PubChem CID 172789167) has the molecular formula C19H27Cl2OTi and a molecular weight of 390.20 g/mol. Its IUPAC name is 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride.

Molecular Properties

Compound Name2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride
PubChem CID172789167
Molecular FormulaC19H27Cl2OTi
Molecular Weight390.20 g/mol
Exact Mass389.09
IUPAC Name2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC1=CC(C)C=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C12H18O.C7H10.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6-3-4-7(2)5-6;;;/h5-9,13H,1-4H3;3-6H,1-2H3;2*1H;/q;;;;+3/p-3
InChIKeyJZHKDNHOHXJSLV-UHFFFAOYSA-K
XLogP-0.85
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)
CID 139176486
tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane
CID 139157940
tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
CID 139157933
CID 10274994
CID 10274994
bis([2,6-di(propan-2-yl)phenyl]azanium) dichloride
CID 139074965
ethene;5-methyl-2-propan-2-ylcyclopenta-1,3-diene
CID 143684715
2-cyclopenta-2,4-dien-1-yloxy-1,3-di(propan-2-yl)benzene
CID 175449132
calcium bis(2-propan-2-ylphenolate)
CID 21315928
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
ethene;methane;2-methyl-1,3-di(propan-2-yl)benzene
CID 142526423
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
tetramagnesium;bis(dichloromethane);hexakis(2,6-di(propan-2-yl)phenolate);tris([(2R)-oxolan-2-yl]methanolate);tris([(2S)-oxolan-2-yl]methanolate);bis(oxygen(2-));bis(titanium(4+))
CID 139126066

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride?
The IUPAC name of 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride (CID 172789167) is 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride.
What is the SMILES notation for 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride?
The canonical SMILES for 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride is CC(C)c1cccc(C(C)C)c1[O-].CC1=CC(C)C=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride?
The InChIKey is JZHKDNHOHXJSLV-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H18O.C7H10.2ClH.Ti/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6-3-4-7(2)5-6;;;/h5-9,13H,1-4H3;3-6H,1-2H3;2*1H;/q;;;;+3/p-3.
What are the key properties of 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride?
2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride has a molecular weight of 390.20 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride is sourced from PubChem (CID 172789167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).