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

C39H36Cl2Zr-2 — CID 160698448

IUPACbenzhydrylidenezirconium(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)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13.C13H10.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;1-10H;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyBIEFKURLMQMOPP-UHFFFAOYSA-L
MW666.85 g/mol
LogP3.86
Rot. Bonds4

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

benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride (PubChem CID 160698448) has the molecular formula C39H36Cl2Zr-2 and a molecular weight of 666.85 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride
PubChem CID160698448
Molecular FormulaC39H36Cl2Zr-2
Molecular Weight666.85 g/mol
Exact Mass664.13
IUPAC Namebenzhydrylidenezirconium(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)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13.C13H10.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;1-10H;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyBIEFKURLMQMOPP-UHFFFAOYSA-L
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.85
LogP ≤ 53.86
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

3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride
CID 158000336
3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);dichloride
CID 159968147
bis(3-chlorophenyl)methylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride
CID 87449459
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 161073857
bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 175806676
3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;dichloride
CID 87448953
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161220710
bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 162043172
benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
CID 87464959
benzhydrylidenehafnium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157122090
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 159333934
cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 159852108

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride (CID 160698448) is benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(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)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
The InChIKey is BIEFKURLMQMOPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C13H10.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;1-10H;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride has a molecular weight of 666.85 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 160698448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).