benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride

C53H54Cl2Zr — CID 89124051

IUPACbenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride
SMILESCc1ccccc1-c1cc2[cH-]c3cc(-c4ccccc4C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37.C13H10.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-21H,1-8H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyNKYNQURPHFLXAA-UHFFFAOYSA-N
MW853.15 g/mol
LogP15.21
Rot. Bonds4

About benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride (PubChem CID 89124051) has the molecular formula C53H54Cl2Zr and a molecular weight of 853.15 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride
PubChem CID89124051
Molecular FormulaC53H54Cl2Zr
Molecular Weight853.15 g/mol
Exact Mass850.26
IUPAC Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride
SMILESCc1ccccc1-c1cc2[cH-]c3cc(-c4ccccc4C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37.C13H10.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-21H,1-8H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyNKYNQURPHFLXAA-UHFFFAOYSA-N
XLogP15.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 515.21
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

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride
CID 87249093
bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
CID 87161274
[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide
CID 87678802
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87448125
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
CID 87161655
cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
CID 87102277
cyclopenta-1,3-diene;dinaphthalen-2-ylmethylidenezirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
CID 87446714
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)
CID 173135092
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-9H-fluoren-9-ide;2,6-dimethylheptan-4-ylidenezirconium(2+);dichloride
CID 87102287
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride
CID 87102160
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
CID 173229252
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,5-diphenylpentan-3-ylidenezirconium(2+);dichloride
CID 87102129

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride?
The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride (CID 89124051) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride?
The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride is Cc1ccccc1-c1cc2[cH-]c3cc(-c4ccccc4C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride?
The InChIKey is NKYNQURPHFLXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37.C13H10.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h9-21H,1-8H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride?
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride has a molecular weight of 853.15 g/mol, XLogP of 15.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride is sourced from PubChem (CID 89124051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).