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

C58H62Cl2Zr-2 — CID 87502567

IUPACbis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride
SMILESCC(C)C1[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.[Cl-].[Cl-]
InChIInChI=1S/C31H29.C15H14.C12H19.2ClH.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;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h7-17H,1-6H3;3-10H,1-2H3;7-10H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMOOASHFNUPKQOZ-UHFFFAOYSA-L
MW921.26 g/mol
LogP9.93
Rot. Bonds5

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

bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride (PubChem CID 87502567) has the molecular formula C58H62Cl2Zr-2 and a molecular weight of 921.26 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-propan-2-ylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride
PubChem CID87502567
Molecular FormulaC58H62Cl2Zr-2
Molecular Weight921.26 g/mol
Exact Mass918.33
IUPAC Namebis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride
SMILESCC(C)C1[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.[Cl-].[Cl-]
InChIInChI=1S/C31H29.C15H14.C12H19.2ClH.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;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h7-17H,1-6H3;3-10H,1-2H3;7-10H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMOOASHFNUPKQOZ-UHFFFAOYSA-L
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.26
LogP ≤ 59.93
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-propan-2-ylcyclopenta-1,3-diene;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride (CID 87502567) is bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride.
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-propan-2-ylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride is CC(C)C1[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.[Cl-].[Cl-].
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-propan-2-ylcyclopenta-1,3-diene;dichloride?
The InChIKey is MOOASHFNUPKQOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C15H14.C12H19.2ClH.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;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h7-17H,1-6H3;3-10H,1-2H3;7-10H,1-5H3;2*1H;/q-1;;-1;;;+2/p-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-propan-2-ylcyclopenta-1,3-diene;dichloride?
bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride has a molecular weight of 921.26 g/mol, XLogP of 9.93, 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-propan-2-ylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87502567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).