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

C39H40Zr — CID 173229252

IUPACbenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2[cH-]c3c(C(C)(C)C)cccc3c2c1.[C-]1=CC=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C5H5.Zr/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;/h7-13H,1-6H3;1-10H;1-3H,4H2;/q-1;;-1;+2
InChIKeyCBVAGZKGHHSGBF-UHFFFAOYSA-N
MW599.97 g/mol
LogP10.41
Rot. Bonds2

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

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide (PubChem CID 173229252) has the molecular formula C39H40Zr and a molecular weight of 599.97 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
PubChem CID173229252
Molecular FormulaC39H40Zr
Molecular Weight599.97 g/mol
Exact Mass598.22
IUPAC Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2[cH-]c3c(C(C)(C)C)cccc3c2c1.[C-]1=CC=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C5H5.Zr/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;/h7-13H,1-6H3;1-10H;1-3H,4H2;/q-1;;-1;+2
InChIKeyCBVAGZKGHHSGBF-UHFFFAOYSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.97
LogP ≤ 510.41
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;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198
bis(3-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 87161721
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;1,2-diphenylethylidenezirconium(2+);dihydrochloride
CID 89103873
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide
CID 87678893
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87101964
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;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
CID 87102277
1,6-ditert-butyl-9H-fluoren-9-ide;hafnium
CID 173107283
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride
CID 87249093
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride
CID 89124051

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide?
The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide (CID 173229252) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide.
What is the SMILES notation for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide?
The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide is CC(C)(C)c1ccc2[cH-]c3c(C(C)(C)C)cccc3c2c1.[C-]1=CC=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide?
The InChIKey is CBVAGZKGHHSGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C13H10.C5H5.Zr/c1-20(2,3)15-11-10-14-12-18-16(17(14)13-15)8-7-9-19(18)21(4,5)6;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;/h7-13H,1-6H3;1-10H;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide?
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide has a molecular weight of 599.97 g/mol, XLogP of 10.41, 2 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;1,6-ditert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 173229252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).