cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)

C37H52Zr — CID 140528783

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)
SMILESCC(C)CC(=[Zr+2])CC(C)C.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[C-]1=CC=CC1
InChIInChI=1S/C23H29.C9H18.C5H5.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-8(2)6-5-7-9(3)4;1-2-4-5-3-1;/h9,12-13H,11H2,1-8H3;8-9H,6-7H2,1-4H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyQRTFZJZICYUROP-UHFFFAOYSA-N
MW588.05 g/mol
LogP10.37
Rot. Bonds4

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+) (PubChem CID 140528783) has the molecular formula C37H52Zr and a molecular weight of 588.05 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)
PubChem CID140528783
Molecular FormulaC37H52Zr
Molecular Weight588.05 g/mol
Exact Mass586.31
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)
SMILESCC(C)CC(=[Zr+2])CC(C)C.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[C-]1=CC=CC1
InChIInChI=1S/C23H29.C9H18.C5H5.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-8(2)6-5-7-9(3)4;1-2-4-5-3-1;/h9,12-13H,11H2,1-8H3;8-9H,6-7H2,1-4H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyQRTFZJZICYUROP-UHFFFAOYSA-N
XLogP10.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.05
LogP ≤ 510.37
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-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87195839
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
CID 87102228
butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87754634
bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87102011
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 87754578
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride
CID 87101937
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
CID 87754278
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
CID 173029604
cyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide
CID 140528866
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87249229
cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
CID 87101905
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102668

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+) (CID 140528783) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+) is CC(C)CC(=[Zr+2])CC(C)C.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[C-]1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)?
The InChIKey is QRTFZJZICYUROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.C9H18.C5H5.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-8(2)6-5-7-9(3)4;1-2-4-5-3-1;/h9,12-13H,11H2,1-8H3;8-9H,6-7H2,1-4H3;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)?
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+) has a molecular weight of 588.05 g/mol, XLogP of 10.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+) is sourced from PubChem (CID 140528783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).