2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride

C39H35Cl4Zr — CID 87922158

IUPAC2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C(c3cccc(Cl)c3)c3cccc(Cl)c3)c(C3=CC=CC3)c1[C-]=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C39H35Cl2.2ClH.Zr/c1-38(2,3)28-18-17-25-21-33-32(31(25)22-28)23-34(39(4,5)6)37(36(33)24-11-7-8-12-24)35(26-13-9-15-29(40)19-26)27-14-10-16-30(41)20-27;;;/h7-11,13-20,22-23H,12H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyCNHFLTRDOFPODZ-UHFFFAOYSA-L
MW736.75 g/mol
LogP3.49
Rot. Bonds3

About 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride

2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87922158) has the molecular formula C39H35Cl4Zr and a molecular weight of 736.75 g/mol. Its IUPAC name is 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87922158
Molecular FormulaC39H35Cl4Zr
Molecular Weight736.75 g/mol
Exact Mass733.05
IUPAC Name2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C(c3cccc(Cl)c3)c3cccc(Cl)c3)c(C3=CC=CC3)c1[C-]=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C39H35Cl2.2ClH.Zr/c1-38(2,3)28-18-17-25-21-33-32(31(25)22-28)23-34(39(4,5)6)37(36(33)24-11-7-8-12-24)35(26-13-9-15-29(40)19-26)27-14-10-16-30(41)20-27;;;/h7-11,13-20,22-23H,12H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyCNHFLTRDOFPODZ-UHFFFAOYSA-L
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.75
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87922158) is 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C(c3cccc(Cl)c3)c3cccc(Cl)c3)c(C3=CC=CC3)c1[C-]=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is CNHFLTRDOFPODZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H35Cl2.2ClH.Zr/c1-38(2,3)28-18-17-25-21-33-32(31(25)22-28)23-34(39(4,5)6)37(36(33)24-11-7-8-12-24)35(26-13-9-15-29(40)19-26)27-14-10-16-30(41)20-27;;;/h7-11,13-20,22-23H,12H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 736.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87922158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).