[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide

C40H41ClZr — CID 87678893

IUPAC[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cc1ccc(C(=[Zr+2])c2cccc(Cl)c2)cc1.[C-]1=CC=CC1
InChIInChI=1S/C21H25.C14H11Cl.C5H5.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;1-11-5-7-12(8-6-11)9-13-3-2-4-14(15)10-13;1-2-4-5-3-1;/h7-13H,1-6H3;2-8,10H,1H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyFEPZZSUKKZXPHD-UHFFFAOYSA-N
MW648.45 g/mol
LogP11.38
Rot. Bonds2

About [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide

[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide (PubChem CID 87678893) has the molecular formula C40H41ClZr and a molecular weight of 648.45 g/mol. Its IUPAC name is [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide.

Molecular Properties

Compound Name[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide
PubChem CID87678893
Molecular FormulaC40H41ClZr
Molecular Weight648.45 g/mol
Exact Mass646.19
IUPAC Name[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cc1ccc(C(=[Zr+2])c2cccc(Cl)c2)cc1.[C-]1=CC=CC1
InChIInChI=1S/C21H25.C14H11Cl.C5H5.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;1-11-5-7-12(8-6-11)9-13-3-2-4-14(15)10-13;1-2-4-5-3-1;/h7-13H,1-6H3;2-8,10H,1H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyFEPZZSUKKZXPHD-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.45
LogP ≤ 511.38
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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Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide?
The IUPAC name of [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide (CID 87678893) is [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide.
What is the SMILES notation for [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide?
The canonical SMILES for [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cc1ccc(C(=[Zr+2])c2cccc(Cl)c2)cc1.[C-]1=CC=CC1.
What is the InChIKey of [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide?
The InChIKey is FEPZZSUKKZXPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C14H11Cl.C5H5.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;1-11-5-7-12(8-6-11)9-13-3-2-4-14(15)10-13;1-2-4-5-3-1;/h7-13H,1-6H3;2-8,10H,1H3;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide?
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide has a molecular weight of 648.45 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 87678893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).