naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride

C21H23Cl2O2Ti — CID 91869167

IUPACnaphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.O=C(O)c1cccc2ccccc12.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C11H8O2.C10H15.2ClH.Ti/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-6-10(4,5)9(3)8(7)2;;;/h1-7H,(H,12,13);1-5H3;2*1H;/q;-1;;;+3/p-2
InChIKeyJXDBKJDPSXYJOZ-UHFFFAOYSA-L
MW426.19 g/mol
LogP-0.34
Rot. Bonds1

About naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride

naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride (PubChem CID 91869167) has the molecular formula C21H23Cl2O2Ti and a molecular weight of 426.19 g/mol. Its IUPAC name is naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Namenaphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride
PubChem CID91869167
Molecular FormulaC21H23Cl2O2Ti
Molecular Weight426.19 g/mol
Exact Mass425.06
IUPAC Namenaphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.O=C(O)c1cccc2ccccc12.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C11H8O2.C10H15.2ClH.Ti/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-6-10(4,5)9(3)8(7)2;;;/h1-7H,(H,12,13);1-5H3;2*1H;/q;-1;;;+3/p-2
InChIKeyJXDBKJDPSXYJOZ-UHFFFAOYSA-L
XLogP-0.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 5-0.34
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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Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride?
The IUPAC name of naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride (CID 91869167) is naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride is CC1=[C-]C(C)(C)C(C)=C1C.O=C(O)c1cccc2ccccc12.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride?
The InChIKey is JXDBKJDPSXYJOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8O2.C10H15.2ClH.Ti/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-6-10(4,5)9(3)8(7)2;;;/h1-7H,(H,12,13);1-5H3;2*1H;/q;-1;;;+3/p-2.
What are the key properties of naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride?
naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride has a molecular weight of 426.19 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 91869167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).