benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride

C39H32Cl2Zr-2 — CID 87465225

IUPACbenzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.C13H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGMAANXDBMJRNKR-UHFFFAOYSA-L
MW662.82 g/mol
LogP3.34
Rot. Bonds3

About benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride

benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride (PubChem CID 87465225) has the molecular formula C39H32Cl2Zr-2 and a molecular weight of 662.82 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
PubChem CID87465225
Molecular FormulaC39H32Cl2Zr-2
Molecular Weight662.82 g/mol
Exact Mass660.09
IUPAC Namebenzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.C13H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGMAANXDBMJRNKR-UHFFFAOYSA-L
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.82
LogP ≤ 53.34
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

bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride
CID 87466691
bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride
CID 87466525
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
CID 87465057
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 161297966
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
benzhydrylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 18355742
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride
CID 87465741
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-(methoxymethyl)cyclopenta-1,3-diene;dichloride
CID 18355775
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;difluoride
CID 22323902
(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride
CID 87777027
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride
CID 18355730

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride (CID 87465225) is benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride is CC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
The InChIKey is GMAANXDBMJRNKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H13.C13H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;1-10H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride has a molecular weight of 662.82 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride is sourced from PubChem (CID 87465225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).