cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

C15H16BCl2Zr- — CID 173102948

IUPACcyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESB1=CC=C2C=CC=C12.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C7H5B.C5H5.C3H6.2ClH.Zr/c1-2-6-4-5-8-7(6)3-1;1-2-4-5-3-1;1-3-2;;;/h1-5H;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;+2/p-2
InChIKeyJWCPRGNPCYTDJI-UHFFFAOYSA-L
MW369.24 g/mol
LogP-3.05
Rot. Bonds

About cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 173102948) has the molecular formula C15H16BCl2Zr- and a molecular weight of 369.24 g/mol. Its IUPAC name is cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
PubChem CID173102948
Molecular FormulaC15H16BCl2Zr-
Molecular Weight369.24 g/mol
Exact Mass366.98
IUPAC Namecyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESB1=CC=C2C=CC=C12.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C7H5B.C5H5.C3H6.2ClH.Zr/c1-2-6-4-5-8-7(6)3-1;1-2-4-5-3-1;1-3-2;;;/h1-5H;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;+2/p-2
InChIKeyJWCPRGNPCYTDJI-UHFFFAOYSA-L
XLogP-3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 5-3.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 87106780
bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
CID 18407438
bis(cyclopenta-1,3-diene);iron(2+);methanol
CID 175123773
bis(cyclopenta-1,3-diene);methanol;titanium(2+)
CID 23439273
hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
CID 21269223
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CID 173166771
bis(cyclopenta-1,3-diene);rhodium(2+);chloride
CID 18934400
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884
bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride
CID 87162561
cyclopenta-1,3-diene;ethane;titanium(4+);chloride
CID 87905661
cyclopenta-1,3-diene;ethane;vanadium;trichloride
CID 173025504
bis(cyclopenta-1,3-diene);dimethylsilylidene(propan-2-ylidene)titanium;dichloride
CID 87973656

Frequently Asked Questions

What is the IUPAC name of cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (CID 173102948) is cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is B1=CC=C2C=CC=C12.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is JWCPRGNPCYTDJI-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H5B.C5H5.C3H6.2ClH.Zr/c1-2-6-4-5-8-7(6)3-1;1-2-4-5-3-1;1-3-2;;;/h1-5H;1-3H,4H2;1-2H3;2*1H;/q;-1;;;;+2/p-2.
What are the key properties of cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 369.24 g/mol, XLogP of -3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta[b]borole;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 173102948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).