dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride

C37H36Cl4Zr2- — CID 19077877

IUPACdichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESC1=CC(C2C=Cc3ccccc32)c2ccccc21.CC1=[C-]C(C)(C)C(C)=C1C.Cl[Zr]Cl.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C18H14.C10H15.C9H7.4ClH.2Zr/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18;1-7-6-10(4,5)9(3)8(7)2;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h1-12,17-18H;1-5H3;1-7H;4*1H;;/q;2*-1;;;;;+2;+3/p-4
InChIKeyVQAMWJISWKOPEL-UHFFFAOYSA-J
MW804.96 g/mol
LogP5.66
Rot. Bonds1

About dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride

dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 19077877) has the molecular formula C37H36Cl4Zr2- and a molecular weight of 804.96 g/mol. Its IUPAC name is dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Namedichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID19077877
Molecular FormulaC37H36Cl4Zr2-
Molecular Weight804.96 g/mol
Exact Mass799.97
IUPAC Namedichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESC1=CC(C2C=Cc3ccccc32)c2ccccc21.CC1=[C-]C(C)(C)C(C)=C1C.Cl[Zr]Cl.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C18H14.C10H15.C9H7.4ClH.2Zr/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18;1-7-6-10(4,5)9(3)8(7)2;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h1-12,17-18H;1-5H3;1-7H;4*1H;;/q;2*-1;;;;;+2;+3/p-4
InChIKeyVQAMWJISWKOPEL-UHFFFAOYSA-J
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;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 dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride (CID 19077877) is dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride is C1=CC(C2C=Cc3ccccc32)c2ccccc21.CC1=[C-]C(C)(C)C(C)=C1C.Cl[Zr]Cl.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1.
What is the InChIKey of dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is VQAMWJISWKOPEL-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H14.C10H15.C9H7.4ClH.2Zr/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18;1-7-6-10(4,5)9(3)8(7)2;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h1-12,17-18H;1-5H3;1-7H;4*1H;;/q;2*-1;;;;;+2;+3/p-4.
What are the key properties of dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 804.96 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;1H-inden-1-ide;1-(1H-inden-1-yl)-1H-indene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 19077877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).