1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride

C21H31Cl3Zr — CID 173310075

IUPAC1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride
SMILESCC1=C(C)C(C)(C)C([CH-]C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H31.3ClH.Zr/c1-12-14(3)18(20(7,8)16(12)5)11-19-15(4)13(2)17(6)21(19,9)10;;;;/h11H,1-10H3;3*1H;/q-1;;;;+4/p-3
InChIKeyTVZRMSCHEYGXHH-UHFFFAOYSA-K
MW481.06 g/mol
LogP-2.41
Rot. Bonds2

About 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride

1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride (PubChem CID 173310075) has the molecular formula C21H31Cl3Zr and a molecular weight of 481.06 g/mol. Its IUPAC name is 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride.

Molecular Properties

Compound Name1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride
PubChem CID173310075
Molecular FormulaC21H31Cl3Zr
Molecular Weight481.06 g/mol
Exact Mass478.05
IUPAC Name1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride
SMILESCC1=C(C)C(C)(C)C([CH-]C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H31.3ClH.Zr/c1-12-14(3)18(20(7,8)16(12)5)11-19-15(4)13(2)17(6)21(19,9)10;;;;/h11H,1-10H3;3*1H;/q-1;;;;+4/p-3
InChIKeyTVZRMSCHEYGXHH-UHFFFAOYSA-K
XLogP-2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.06
LogP ≤ 5-2.41
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride?
The IUPAC name of 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride (CID 173310075) is 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride.
What is the SMILES notation for 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride?
The canonical SMILES for 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride is CC1=C(C)C(C)(C)C([CH-]C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Cl-].[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride?
The InChIKey is TVZRMSCHEYGXHH-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H31.3ClH.Zr/c1-12-14(3)18(20(7,8)16(12)5)11-19-15(4)13(2)17(6)21(19,9)10;;;;/h11H,1-10H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride?
1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride has a molecular weight of 481.06 g/mol, XLogP of -2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,5-pentamethyl-4-[(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene;zirconium(4+);trichloride is sourced from PubChem (CID 173310075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).