cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride

C17H16Cl2NTi — CID 173241560

IUPACcyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3].c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C5H5.2ClH.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h1-10,13H;1-3H,4H2;2*1H;/q;-1;;;+3/p-2
InChIKeyUSDMXFGDKWIMNH-UHFFFAOYSA-L
MW353.10 g/mol
LogP-1.26
Rot. Bonds2

About cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride

cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride (PubChem CID 173241560) has the molecular formula C17H16Cl2NTi and a molecular weight of 353.10 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride
PubChem CID173241560
Molecular FormulaC17H16Cl2NTi
Molecular Weight353.10 g/mol
Exact Mass352.01
IUPAC Namecyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3].c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C5H5.2ClH.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h1-10,13H;1-3H,4H2;2*1H;/q;-1;;;+3/p-2
InChIKeyUSDMXFGDKWIMNH-UHFFFAOYSA-L
XLogP-1.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.10
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride (CID 173241560) is cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3].c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride?
The InChIKey is USDMXFGDKWIMNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H11N.C5H5.2ClH.Ti/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h1-10,13H;1-3H,4H2;2*1H;/q;-1;;;+3/p-2.
What are the key properties of cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride?
cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride has a molecular weight of 353.10 g/mol, XLogP of -1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride is sourced from PubChem (CID 173241560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).