bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride

C39H34Cl4Zr-2 — CID 87449459

IUPACbis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)C1=CC[C-]=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C13H8Cl2.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;1-6,8-9H;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIJCNXXGTVCHMTR-UHFFFAOYSA-L
MW735.74 g/mol
LogP5.18
Rot. Bonds4

About bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride

bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride (PubChem CID 87449459) has the molecular formula C39H34Cl4Zr-2 and a molecular weight of 735.74 g/mol. Its IUPAC name is bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride
PubChem CID87449459
Molecular FormulaC39H34Cl4Zr-2
Molecular Weight735.74 g/mol
Exact Mass732.05
IUPAC Namebis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)C1=CC[C-]=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C13H8Cl2.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;1-6,8-9H;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIJCNXXGTVCHMTR-UHFFFAOYSA-L
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.74
LogP ≤ 55.18
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(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
The IUPAC name of bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride (CID 87449459) is bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride is C=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)C1=CC[C-]=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].
What is the InChIKey of bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
The InChIKey is IJCNXXGTVCHMTR-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C13H8Cl2.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;1-6,8-9H;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride has a molecular weight of 735.74 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87449459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).