bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride

C44H44Cl2Ti2-2 — CID 22672345

IUPACbis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C9H13.2ClH.2Ti/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-3-6-9-7-4-5-8-9;;;;/h2*1-9H;2*4,7H,2-3,5-6H2,1H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyZLJBOFKWYNYPDG-UHFFFAOYSA-L
MW739.48 g/mol
LogP7.16
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride

bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride (PubChem CID 22672345) has the molecular formula C44H44Cl2Ti2-2 and a molecular weight of 739.48 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride
PubChem CID22672345
Molecular FormulaC44H44Cl2Ti2-2
Molecular Weight739.48 g/mol
Exact Mass738.18
IUPAC Namebis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C9H13.2ClH.2Ti/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-3-6-9-7-4-5-8-9;;;;/h2*1-9H;2*4,7H,2-3,5-6H2,1H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyZLJBOFKWYNYPDG-UHFFFAOYSA-L
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.48
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride (CID 22672345) is bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride?
The InChIKey is ZLJBOFKWYNYPDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C9H13.2ClH.2Ti/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-3-6-9-7-4-5-8-9;;;;/h2*1-9H;2*4,7H,2-3,5-6H2,1H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride?
bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride has a molecular weight of 739.48 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride is sourced from PubChem (CID 22672345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).