bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride

C39H40Br2Cl2Zr — CID 89124025

IUPACbis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
SMILESBrc1ccccc1C(=[Zr+2])c1ccccc1Br.CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C21H25.C13H8Br2.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-8H;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyWRMDOYHWQXDBHR-UHFFFAOYSA-N
MW830.69 g/mol
LogP12.78
Rot. Bonds2

About bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride

bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride (PubChem CID 89124025) has the molecular formula C39H40Br2Cl2Zr and a molecular weight of 830.69 g/mol. Its IUPAC name is bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride.

Molecular Properties

Compound Namebis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
PubChem CID89124025
Molecular FormulaC39H40Br2Cl2Zr
Molecular Weight830.69 g/mol
Exact Mass825.99
IUPAC Namebis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
SMILESBrc1ccccc1C(=[Zr+2])c1ccccc1Br.CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C21H25.C13H8Br2.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-8H;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyWRMDOYHWQXDBHR-UHFFFAOYSA-N
XLogP12.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.69
LogP ≤ 512.78
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;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
CID 87161675
bis(3-iodophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89103982
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride
CID 89103873
bis(3-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 87161721
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;siletan-1-ylidenezirconium(2+)
CID 173272690
bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87101662
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87102734
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
CID 173229252

Frequently Asked Questions

What is the IUPAC name of bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride?
The IUPAC name of bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride (CID 89124025) is bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride.
What is the SMILES notation for bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride?
The canonical SMILES for bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride is Brc1ccccc1C(=[Zr+2])c1ccccc1Br.CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1.
What is the InChIKey of bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride?
The InChIKey is WRMDOYHWQXDBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C13H8Br2.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-8H;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride?
bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride has a molecular weight of 830.69 g/mol, XLogP of 12.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride is sourced from PubChem (CID 89124025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).