bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride

C42H40Cl2Zr2-2 — CID 21253595

IUPACbis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
SMILESCC(C)=[Zr+2].CC(C)=[Zr+2].[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/2C13H9.2C5H5.2C3H6.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-4-5-3-1;2*1-3-2;;;;/h2*1-5,7-8H,9H2;2*1-3H,4H2;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyXGBIGJSCVOBLTM-UHFFFAOYSA-L
MW798.14 g/mol
LogP4.23
Rot. Bonds

About bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride

bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride (PubChem CID 21253595) has the molecular formula C42H40Cl2Zr2-2 and a molecular weight of 798.14 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
PubChem CID21253595
Molecular FormulaC42H40Cl2Zr2-2
Molecular Weight798.14 g/mol
Exact Mass794.06
IUPAC Namebis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
SMILESCC(C)=[Zr+2].CC(C)=[Zr+2].[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/2C13H9.2C5H5.2C3H6.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-4-5-3-1;2*1-3-2;;;;/h2*1-5,7-8H,9H2;2*1-3H,4H2;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyXGBIGJSCVOBLTM-UHFFFAOYSA-L
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.14
LogP ≤ 54.23
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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Related Compounds

cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);chloride
CID 18316822
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;hydride;propan-2-ylidenezirconium
CID 173267556
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;titanium(2+)
CID 23102965
dilithium;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide
CID 19418222
CID 173313985
CID 173313985
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;difluoride
CID 22323902
CID 173302368
CID 173302368
carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;titanium;dihydrochloride
CID 87101265
carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenetitanium
CID 21256054
bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride
CID 22617530
carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;disilylidenezirconium;dihydrochloride
CID 173081380
1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride
CID 173153112

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride (CID 21253595) is bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride is CC(C)=[Zr+2].CC(C)=[Zr+2].[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
The InChIKey is XGBIGJSCVOBLTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C5H5.2C3H6.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-4-5-3-1;2*1-3-2;;;;/h2*1-5,7-8H,9H2;2*1-3H,4H2;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride?
bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride has a molecular weight of 798.14 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride is sourced from PubChem (CID 21253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).