1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride

C13H16Cl2Ti — CID 157310266

IUPAC1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride
SMILESCc1[c-]c(C)ccc1.[Cl-].[Cl-].[H]/[C-]=C\C=CC.[Ti+4]
InChIInChI=1S/C8H9.C5H7.2ClH.Ti/c1-7-4-3-5-8(2)6-7;1-3-5-4-2;;;/h3-5H,1-2H3;1,3-5H,2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyKAMQQQOVZGRSLP-UHFFFAOYSA-L
MW291.04 g/mol
LogP-2.34
Rot. Bonds1

About 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride

1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride (PubChem CID 157310266) has the molecular formula C13H16Cl2Ti and a molecular weight of 291.04 g/mol. Its IUPAC name is 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride.

Molecular Properties

Compound Name1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride
PubChem CID157310266
Molecular FormulaC13H16Cl2Ti
Molecular Weight291.04 g/mol
Exact Mass290.01
IUPAC Name1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride
SMILESCc1[c-]c(C)ccc1.[Cl-].[Cl-].[H]/[C-]=C\C=CC.[Ti+4]
InChIInChI=1S/C8H9.C5H7.2ClH.Ti/c1-7-4-3-5-8(2)6-7;1-3-5-4-2;;;/h3-5H,1-2H3;1,3-5H,2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyKAMQQQOVZGRSLP-UHFFFAOYSA-L
XLogP-2.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.04
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

penta-1,3-diene;titanium
CID 152746419
penta-1,3-diene;ytterbium
CID 154342036
1,3-dimethylbenzene-2-ide;titanium(3+);dichloride
CID 87514740
carbanide;penta-1,3-diene;zirconium(4+)
CID 140974875
penta-1,3-diene;zirconium(4+);triiodide
CID 174911383
penta-1,3-diene;titanium;trihydrochloride
CID 173377653
bis(penta-1,3-diene);zirconium(2+);dihydrochloride
CID 173003583
carbanide;penta-1,3-diene;platinum(4+)
CID 141374787
1,3-dimethylbenzene-2-ide;iron
CID 175995533
benzene;penta-1,3-diene;titanium(3+)
CID 154083313
1-ethenyl-3-methylbenzene-2-ide;vanadium(2+)
CID 58904404
tris(dimethylazanide);penta-1,3-diene;titanium(4+);trimethyl(4-trimethylsilylbuta-1,3-dienyl)silane
CID 173316749

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride?
The IUPAC name of 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride (CID 157310266) is 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride.
What is the SMILES notation for 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride?
The canonical SMILES for 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride is Cc1[c-]c(C)ccc1.[Cl-].[Cl-].[H]/[C-]=C\C=CC.[Ti+4].
What is the InChIKey of 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride?
The InChIKey is KAMQQQOVZGRSLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9.C5H7.2ClH.Ti/c1-7-4-3-5-8(2)6-7;1-3-5-4-2;;;/h3-5H,1-2H3;1,3-5H,2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride?
1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride has a molecular weight of 291.04 g/mol, XLogP of -2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride is sourced from PubChem (CID 157310266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).