carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride

C44H47Cl4Zr2-4 — CID 22372315

IUPACcarbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl[Zr]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].c1ccc2c(c1)-c1ccccc1C2C1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H18.C10H15.C5H5.3CH3.4ClH.2Zr/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)25(21)26-23-15-7-3-11-19(23)20-12-4-8-16-24(20)26;1-7-6-10(4,5)9(3)8(7)2;1-2-4-5-3-1;;;;;;;;;/h1-16,25-26H;1-5H3;1-3H,4H2;3*1H3;4*1H;;/q;5*-1;;;;;+2;+3/p-4
InChIKeyFBFXOBNGHBILDQ-UHFFFAOYSA-J
MW900.12 g/mol
LogP7.76
Rot. Bonds1

About carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride

carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 22372315) has the molecular formula C44H47Cl4Zr2-4 and a molecular weight of 900.12 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID22372315
Molecular FormulaC44H47Cl4Zr2-4
Molecular Weight900.12 g/mol
Exact Mass895.05
IUPAC Namecarbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl[Zr]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].c1ccc2c(c1)-c1ccccc1C2C1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H18.C10H15.C5H5.3CH3.4ClH.2Zr/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)25(21)26-23-15-7-3-11-19(23)20-12-4-8-16-24(20)26;1-7-6-10(4,5)9(3)8(7)2;1-2-4-5-3-1;;;;;;;;;/h1-16,25-26H;1-5H3;1-3H,4H2;3*1H3;4*1H;;/q;5*-1;;;;;+2;+3/p-4
InChIKeyFBFXOBNGHBILDQ-UHFFFAOYSA-J
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.12
LogP ≤ 57.76
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 carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride (CID 22372315) is carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride is CC1=[C-]C(C)(C)C(C)=C1C.Cl[Zr]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].c1ccc2c(c1)-c1ccccc1C2C1c2ccccc2-c2ccccc21.
What is the InChIKey of carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is FBFXOBNGHBILDQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H18.C10H15.C5H5.3CH3.4ClH.2Zr/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)25(21)26-23-15-7-3-11-19(23)20-12-4-8-16-24(20)26;1-7-6-10(4,5)9(3)8(7)2;1-2-4-5-3-1;;;;;;;;;/h1-16,25-26H;1-5H3;1-3H,4H2;3*1H3;4*1H;;/q;5*-1;;;;;+2;+3/p-4.
What are the key properties of carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 900.12 g/mol, XLogP of 7.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 22372315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).