bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene

C57H60Zr — CID 173160715

IUPACbis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene
SMILESCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29.C15H14.C11H17.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-9-6-7-10(8-9)11(2,3)4;/h7-17H,1-6H3;3-10H,1-2H3;7-9H,5H2,1-4H3;/q-1;;-1;+2
InChIKeyLAPCPYGEQIUTSG-UHFFFAOYSA-N
MW836.33 g/mol
LogP15.67
Rot. Bonds5

About bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene

bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene (PubChem CID 173160715) has the molecular formula C57H60Zr and a molecular weight of 836.33 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene.

Molecular Properties

Compound Namebis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene
PubChem CID173160715
Molecular FormulaC57H60Zr
Molecular Weight836.33 g/mol
Exact Mass834.37
IUPAC Namebis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene
SMILESCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29.C15H14.C11H17.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-9-6-7-10(8-9)11(2,3)4;/h7-17H,1-6H3;3-10H,1-2H3;7-9H,5H2,1-4H3;/q-1;;-1;+2
InChIKeyLAPCPYGEQIUTSG-UHFFFAOYSA-N
XLogP15.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.33
LogP ≤ 515.67
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 bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene?
The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene (CID 173160715) is bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene.
What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene?
The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene is CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene?
The InChIKey is LAPCPYGEQIUTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29.C15H14.C11H17.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-9-6-7-10(8-9)11(2,3)4;/h7-17H,1-6H3;3-10H,1-2H3;7-9H,5H2,1-4H3;/q-1;;-1;+2.
What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene?
bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene has a molecular weight of 836.33 g/mol, XLogP of 15.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene is sourced from PubChem (CID 173160715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).