1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride

C14H12BCl2Zr — CID 18760456

IUPAC1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+3].b1cccc2ccccc12
InChIInChI=1S/C9H7B.C5H5.2ClH.Zr/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-5-3-1;;;/h1-7H;1-3H,4H2;2*1H;/q;-1;;;+3/p-2
InChIKeySCDGEAMSACNLHW-UHFFFAOYSA-L
MW353.19 g/mol
LogP-2.51
Rot. Bonds

About 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride

1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 18760456) has the molecular formula C14H12BCl2Zr and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID18760456
Molecular FormulaC14H12BCl2Zr
Molecular Weight353.19 g/mol
Exact Mass350.95
IUPAC Name1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+3].b1cccc2ccccc12
InChIInChI=1S/C9H7B.C5H5.2ClH.Zr/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-5-3-1;;;/h1-7H;1-3H,4H2;2*1H;/q;-1;;;+3/p-2
InChIKeySCDGEAMSACNLHW-UHFFFAOYSA-L
XLogP-2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 5-2.51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride (CID 18760456) is 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Zr+3].b1cccc2ccccc12.
What is the InChIKey of 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is SCDGEAMSACNLHW-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7B.C5H5.2ClH.Zr/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-5-3-1;;;/h1-7H;1-3H,4H2;2*1H;/q;-1;;;+3/p-2.
What are the key properties of 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride?
1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 353.19 g/mol, XLogP of -2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoborinine;cyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 18760456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).