benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride

C24H28Cl2PSiTi-3 — CID 173385317

IUPACbenzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride
SMILESCl.Cl.PCc1ccccc1.[C-]1=CC=CC1.[SiH2]=[Ti].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C7H9P.2C6H5.C5H5.2ClH.H2Si.Ti/c8-6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h1-5H,6,8H2;2*1-5H;1-3H,4H2;2*1H;1H2;/q;3*-1;;;;
InChIKeyJEYUKWLIRBJTQN-UHFFFAOYSA-N
MW494.32 g/mol
LogP6.27
Rot. Bonds1

About benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride

benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride (PubChem CID 173385317) has the molecular formula C24H28Cl2PSiTi-3 and a molecular weight of 494.32 g/mol. Its IUPAC name is benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride.

Molecular Properties

Compound Namebenzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride
PubChem CID173385317
Molecular FormulaC24H28Cl2PSiTi-3
Molecular Weight494.32 g/mol
Exact Mass493.06
IUPAC Namebenzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride
SMILESCl.Cl.PCc1ccccc1.[C-]1=CC=CC1.[SiH2]=[Ti].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C7H9P.2C6H5.C5H5.2ClH.H2Si.Ti/c8-6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h1-5H,6,8H2;2*1-5H;1-3H,4H2;2*1H;1H2;/q;3*-1;;;;
InChIKeyJEYUKWLIRBJTQN-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.32
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 88593754
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benzene;cyclopenta-1,3-diene;zirconium(2+)
CID 174248756
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CID 174258600
benzene;cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
CID 173008627
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CID 174656990
bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
CID 173207547
1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
CID 158996763
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CID 174807203
cyclopenta-1,3-diene;phenol;titanium;hydrochloride
CID 173190949
benzene;carbanide;cyclopenta-1,3-diene;hafnium;1H-inden-1-ide
CID 173309786
benzene;cyclopenta-1,3-diene;pentane;vanadium
CID 173225730

Frequently Asked Questions

What is the IUPAC name of benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride?
The IUPAC name of benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride (CID 173385317) is benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride.
What is the SMILES notation for benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride?
The canonical SMILES for benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride is Cl.Cl.PCc1ccccc1.[C-]1=CC=CC1.[SiH2]=[Ti].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride?
The InChIKey is JEYUKWLIRBJTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9P.2C6H5.C5H5.2ClH.H2Si.Ti/c8-6-7-4-2-1-3-5-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h1-5H,6,8H2;2*1-5H;1-3H,4H2;2*1H;1H2;/q;3*-1;;;;.
What are the key properties of benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride?
benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride has a molecular weight of 494.32 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzylphosphane;cyclopenta-1,3-diene;silylidenetitanium;dihydrochloride is sourced from PubChem (CID 173385317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).