(2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride

C15H21Cl3HfP- — CID 173325290

IUPAC(2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride
SMILESCP(C)CC(C1=[C-]CC=C1)c1ccccc1.Cl.Cl.Cl.[Hf]
InChIInChI=1S/C15H18P.3ClH.Hf/c1-16(2)12-15(14-10-6-7-11-14)13-8-4-3-5-9-13;;;;/h3-6,8-10,15H,7,12H2,1-2H3;3*1H;/q-1;;;;
InChIKeyZITHEAWYYKQEJG-UHFFFAOYSA-N
MW517.16 g/mol
LogP5.46
Rot. Bonds4

About (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride

(2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride (PubChem CID 173325290) has the molecular formula C15H21Cl3HfP- and a molecular weight of 517.16 g/mol. Its IUPAC name is (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride.

Molecular Properties

Compound Name(2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride
PubChem CID173325290
Molecular FormulaC15H21Cl3HfP-
Molecular Weight517.16 g/mol
Exact Mass516.99
IUPAC Name(2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride
SMILESCP(C)CC(C1=[C-]CC=C1)c1ccccc1.Cl.Cl.Cl.[Hf]
InChIInChI=1S/C15H18P.3ClH.Hf/c1-16(2)12-15(14-10-6-7-11-14)13-8-4-3-5-9-13;;;;/h3-6,8-10,15H,7,12H2,1-2H3;3*1H;/q-1;;;;
InChIKeyZITHEAWYYKQEJG-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;hafnium;trihydrochloride
CID 173325393
bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+)
CID 22023530
(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide
CID 173325301
bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride
CID 87652986
2-dimethylphosphanyl-1-phenylethanol
CID 101386744
manganese(2+);bis(2-propan-2-ylcyclopenta-1,3-diene)
CID 68843946
sodium 2-butan-2-ylcyclopenta-1,3-diene
CID 23120725
2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
CID 87976721
(2-cyclopenta-1,4-dien-1-yl-1-propan-2-yloxyethyl)benzene;titanium(3+);dichloride
CID 87977857
(2-cyclopenta-2,4-dien-1-yl-2-phenylethyl)-dimethylphosphane
CID 10977286
hafnium;2-(2-methylpropyl)cyclopenta-1,3-diene
CID 174617018
1-(1-methylcyclohexa-2,4-dien-1-yl)propan-2-ylbenzene
CID 151613800

Frequently Asked Questions

What is the IUPAC name of (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride?
The IUPAC name of (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride (CID 173325290) is (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride.
What is the SMILES notation for (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride?
The canonical SMILES for (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride is CP(C)CC(C1=[C-]CC=C1)c1ccccc1.Cl.Cl.Cl.[Hf].
What is the InChIKey of (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride?
The InChIKey is ZITHEAWYYKQEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18P.3ClH.Hf/c1-16(2)12-15(14-10-6-7-11-14)13-8-4-3-5-9-13;;;;/h3-6,8-10,15H,7,12H2,1-2H3;3*1H;/q-1;;;;.
What are the key properties of (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride?
(2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride has a molecular weight of 517.16 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopenta-1,4-dien-1-yl-2-phenylethyl)-dimethylphosphane;hafnium;trihydrochloride is sourced from PubChem (CID 173325290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).