9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride

C30H28Cl2Zr — CID 18402443

IUPAC9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride
SMILESC=CCCC(C1=CC=CC1)(c1ccccc1)C1c2ccccc2-c2c(C)cccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C30H28.2ClH.Zr/c1-3-4-21-30(24-16-8-9-17-24,23-14-6-5-7-15-23)29-26-19-11-10-18-25(26)28-22(2)13-12-20-27(28)29;;;/h3,5-16,18-20,29H,1,4,17,21H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyTZNRJCYEHCSSNL-UHFFFAOYSA-L
MW550.68 g/mol
LogP1.90
Rot. Bonds6

About 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride

9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride (PubChem CID 18402443) has the molecular formula C30H28Cl2Zr and a molecular weight of 550.68 g/mol. Its IUPAC name is 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride
PubChem CID18402443
Molecular FormulaC30H28Cl2Zr
Molecular Weight550.68 g/mol
Exact Mass548.06
IUPAC Name9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride
SMILESC=CCCC(C1=CC=CC1)(c1ccccc1)C1c2ccccc2-c2c(C)cccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C30H28.2ClH.Zr/c1-3-4-21-30(24-16-8-9-17-24,23-14-6-5-7-15-23)29-26-19-11-10-18-25(26)28-22(2)13-12-20-27(28)29;;;/h3,5-16,18-20,29H,1,4,17,21H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyTZNRJCYEHCSSNL-UHFFFAOYSA-L
XLogP1.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride (CID 18402443) is 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride is C=CCCC(C1=CC=CC1)(c1ccccc1)C1c2ccccc2-c2c(C)cccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is TZNRJCYEHCSSNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H28.2ClH.Zr/c1-3-4-21-30(24-16-8-9-17-24,23-14-6-5-7-15-23)29-26-19-11-10-18-25(26)28-22(2)13-12-20-27(28)29;;;/h3,5-16,18-20,29H,1,4,17,21H2,2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride?
9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 550.68 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 18402443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).