bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

C40H40Cl4Zr-4 — CID 87465198

IUPACbis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCCC1=[C-]C(CC)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H21.2C7H5Cl.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h1-9H;9-10H,6-7H2,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2
InChIKeyCENMSJIFYHOPNN-UHFFFAOYSA-L
MW753.80 g/mol
LogP5.93
Rot. Bonds4

About bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (PubChem CID 87465198) has the molecular formula C40H40Cl4Zr-4 and a molecular weight of 753.80 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
PubChem CID87465198
Molecular FormulaC40H40Cl4Zr-4
Molecular Weight753.80 g/mol
Exact Mass750.10
IUPAC Namebis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCCC1=[C-]C(CC)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H21.2C7H5Cl.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h1-9H;9-10H,6-7H2,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2
InChIKeyCENMSJIFYHOPNN-UHFFFAOYSA-L
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.80
LogP ≤ 55.93
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[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The IUPAC name of bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (CID 87465198) is bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is CCC1=[C-]C(CC)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The InChIKey is CENMSJIFYHOPNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H21.2C7H5Cl.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h1-9H;9-10H,6-7H2,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2.
What are the key properties of bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride has a molecular weight of 753.80 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87465198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).