carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride

C37H61Cl4Zr2-9 — CID 19077907

IUPACcarbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride
SMILESCC1=C(C)C(C)(C)C(C2=C(C)C(C)=C(C)C2(C)C)=C1C.Cl[Zr]Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H30.2C5H5.7CH3.4ClH.2Zr/c1-11-13(3)17(19(7,8)15(11)5)18-14(4)12(2)16(6)20(18,9)10;2*1-2-4-5-3-1;;;;;;;;;;;;;/h1-10H3;2*1-3H,4H2;7*1H3;4*1H;;/q;9*-1;;;;;2*+2/p-4
InChIKeyJCDLHXVSWYZDNN-UHFFFAOYSA-J
MW830.15 g/mol
LogP7.52
Rot. Bonds1

About carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride

carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride (PubChem CID 19077907) has the molecular formula C37H61Cl4Zr2-9 and a molecular weight of 830.15 g/mol. Its IUPAC name is carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride.

Molecular Properties

Compound Namecarbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride
PubChem CID19077907
Molecular FormulaC37H61Cl4Zr2-9
Molecular Weight830.15 g/mol
Exact Mass825.17
IUPAC Namecarbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride
SMILESCC1=C(C)C(C)(C)C(C2=C(C)C(C)=C(C)C2(C)C)=C1C.Cl[Zr]Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C20H30.2C5H5.7CH3.4ClH.2Zr/c1-11-13(3)17(19(7,8)15(11)5)18-14(4)12(2)16(6)20(18,9)10;2*1-2-4-5-3-1;;;;;;;;;;;;;/h1-10H3;2*1-3H,4H2;7*1H3;4*1H;;/q;9*-1;;;;;2*+2/p-4
InChIKeyJCDLHXVSWYZDNN-UHFFFAOYSA-J
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.15
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride?
The IUPAC name of carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride (CID 19077907) is carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride.
What is the SMILES notation for carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride?
The canonical SMILES for carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride is CC1=C(C)C(C)(C)C(C2=C(C)C(C)=C(C)C2(C)C)=C1C.Cl[Zr]Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+2].
What is the InChIKey of carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride?
The InChIKey is JCDLHXVSWYZDNN-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H30.2C5H5.7CH3.4ClH.2Zr/c1-11-13(3)17(19(7,8)15(11)5)18-14(4)12(2)16(6)20(18,9)10;2*1-2-4-5-3-1;;;;;;;;;;;;;/h1-10H3;2*1-3H,4H2;7*1H3;4*1H;;/q;9*-1;;;;;2*+2/p-4.
What are the key properties of carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride?
carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride has a molecular weight of 830.15 g/mol, XLogP of 7.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cyclopenta-1,3-diene);dichlorozirconium;1,2,3,5,5-pentamethyl-4-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene;zirconium(2+);dichloride is sourced from PubChem (CID 19077907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).