bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride

C21H25ClZr — CID 87759015

IUPACbis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride
SMILESCC1=[C-]CC=C1C.CC1=[C-]CC=C1C.[CH2-]c1ccccc1.[Cl-].[Zr+4]
InChIInChI=1S/2C7H9.C7H7.ClH.Zr/c2*1-6-4-3-5-7(6)2;1-7-5-3-2-4-6-7;;/h2*4H,3H2,1-2H3;2-6H,1H2;1H;/q3*-1;;+4/p-1
InChIKeyMPBJPNMAKFNNLK-UHFFFAOYSA-M
MW404.11 g/mol
LogP3.04
Rot. Bonds

About bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride

bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride (PubChem CID 87759015) has the molecular formula C21H25ClZr and a molecular weight of 404.11 g/mol. Its IUPAC name is bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride.

Molecular Properties

Compound Namebis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride
PubChem CID87759015
Molecular FormulaC21H25ClZr
Molecular Weight404.11 g/mol
Exact Mass402.07
IUPAC Namebis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride
SMILESCC1=[C-]CC=C1C.CC1=[C-]CC=C1C.[CH2-]c1ccccc1.[Cl-].[Zr+4]
InChIInChI=1S/2C7H9.C7H7.ClH.Zr/c2*1-6-4-3-5-7(6)2;1-7-5-3-2-4-6-7;;/h2*4H,3H2,1-2H3;2-6H,1H2;1H;/q3*-1;;+4/p-1
InChIKeyMPBJPNMAKFNNLK-UHFFFAOYSA-M
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.11
LogP ≤ 53.04
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 bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride?
The IUPAC name of bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride (CID 87759015) is bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride.
What is the SMILES notation for bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride?
The canonical SMILES for bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride is CC1=[C-]CC=C1C.CC1=[C-]CC=C1C.[CH2-]c1ccccc1.[Cl-].[Zr+4].
What is the InChIKey of bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride?
The InChIKey is MPBJPNMAKFNNLK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C7H9.C7H7.ClH.Zr/c2*1-6-4-3-5-7(6)2;1-7-5-3-2-4-6-7;;/h2*4H,3H2,1-2H3;2-6H,1H2;1H;/q3*-1;;+4/p-1.
What are the key properties of bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride?
bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride has a molecular weight of 404.11 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+);chloride is sourced from PubChem (CID 87759015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).