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

C42H40Cl2Ti2-2 — CID 23084331

IUPACbis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
SMILESCC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C8H11.2ClH.2Ti/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-7(2)8-5-3-4-6-8;;;;/h2*1-9H;2*5-7H,3H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyJGBBCPWMCLKGBH-UHFFFAOYSA-L
MW711.42 g/mol
LogP6.09
Rot. Bonds2

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

bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride (PubChem CID 23084331) has the molecular formula C42H40Cl2Ti2-2 and a molecular weight of 711.42 g/mol. Its IUPAC name is bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride.

Molecular Properties

Compound Namebis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
PubChem CID23084331
Molecular FormulaC42H40Cl2Ti2-2
Molecular Weight711.42 g/mol
Exact Mass710.15
IUPAC Namebis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
SMILESCC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C8H11.2ClH.2Ti/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-7(2)8-5-3-4-6-8;;;;/h2*1-9H;2*5-7H,3H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyJGBBCPWMCLKGBH-UHFFFAOYSA-L
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.42
LogP ≤ 56.09
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(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
The IUPAC name of bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride (CID 23084331) is bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride.
What is the SMILES notation for bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
The canonical SMILES for bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride is CC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
The InChIKey is JGBBCPWMCLKGBH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C8H11.2ClH.2Ti/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-7(2)8-5-3-4-6-8;;;;/h2*1-9H;2*5-7H,3H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride?
bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride has a molecular weight of 711.42 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride is sourced from PubChem (CID 23084331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).