(2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride

C16H19Cl2OTi — CID 87977857

IUPAC(2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride
SMILESCC(C)OC(CC1=[C-]CC=C1)c1ccccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H19O.2ClH.Ti/c1-13(2)17-16(12-14-8-6-7-9-14)15-10-4-3-5-11-15;;;/h3-6,8,10-11,13,16H,7,12H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyIGXYCGWHANCVEP-UHFFFAOYSA-L
MW346.10 g/mol
LogP-1.76
Rot. Bonds5

About (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride

(2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride (PubChem CID 87977857) has the molecular formula C16H19Cl2OTi and a molecular weight of 346.10 g/mol. Its IUPAC name is (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride.

Molecular Properties

Compound Name(2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride
PubChem CID87977857
Molecular FormulaC16H19Cl2OTi
Molecular Weight346.10 g/mol
Exact Mass345.03
IUPAC Name(2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride
SMILESCC(C)OC(CC1=[C-]CC=C1)c1ccccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H19O.2ClH.Ti/c1-13(2)17-16(12-14-8-6-7-9-14)15-10-4-3-5-11-15;;;/h3-6,8,10-11,13,16H,7,12H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyIGXYCGWHANCVEP-UHFFFAOYSA-L
XLogP-1.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hafnium;2-(2-methylpropyl)cyclopenta-1,3-diene
CID 174617018
2-(2-methylpropyl)cyclopenta-1,3-diene;titanium;dihydrobromide
CID 174700866
2-(2-methylpropyl)cyclopenta-1,3-diene;zirconium;hydrochloride
CID 174759032
2-(2-methylpropyl)cyclopenta-1,3-diene;titanium;hydrochloride
CID 174945783
bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87195853
[2-[(2-phenyl-2-propan-2-yloxyethyl)disulfanyl]-1-propan-2-yloxyethyl]benzene
CID 14612801
[cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride
CID 87976242
butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)
CID 173239906
bis(2-ethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 73411812
2-methyl-4-phenyl-4-propan-2-yloxybutan-2-ol
CID 142601392
2-ethylcyclopenta-1,3-diene;hafnium
CID 173317623
bis(2-ethylcyclopenta-1,3-diene);ruthenium(2+)
CID 22138507

Frequently Asked Questions

What is the IUPAC name of (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride?
The IUPAC name of (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride (CID 87977857) is (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride.
What is the SMILES notation for (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride?
The canonical SMILES for (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride is CC(C)OC(CC1=[C-]CC=C1)c1ccccc1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride?
The InChIKey is IGXYCGWHANCVEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H19O.2ClH.Ti/c1-13(2)17-16(12-14-8-6-7-9-14)15-10-4-3-5-11-15;;;/h3-6,8,10-11,13,16H,7,12H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride?
(2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride has a molecular weight of 346.10 g/mol, XLogP of -1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride is sourced from PubChem (CID 87977857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).