3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride

C14H18Cl2OSiZr — CID 87997448

IUPAC3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride
SMILESC[Si](CCCO)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C14H18OSi.2ClH.Zr/c1-16(12-6-11-15,13-7-2-3-8-13)14-9-4-5-10-14;;;/h2,4,7,9,15H,3,5-6,11-12H2,1H3;2*1H;/q-2;;;+4/p-2
InChIKeyNFSBGTTUADWUHA-UHFFFAOYSA-L
MW392.51 g/mol
LogP-3.09
Rot. Bonds5

About 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride

3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride (PubChem CID 87997448) has the molecular formula C14H18Cl2OSiZr and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride.

Molecular Properties

Compound Name3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride
PubChem CID87997448
Molecular FormulaC14H18Cl2OSiZr
Molecular Weight392.51 g/mol
Exact Mass389.96
IUPAC Name3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride
SMILESC[Si](CCCO)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C14H18OSi.2ClH.Zr/c1-16(12-6-11-15,13-7-2-3-8-13)14-9-4-5-10-14;;;/h2,4,7,9,15H,3,5-6,11-12H2,1H3;2*1H;/q-2;;;+4/p-2
InChIKeyNFSBGTTUADWUHA-UHFFFAOYSA-L
XLogP-3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride?
The IUPAC name of 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride (CID 87997448) is 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride.
What is the SMILES notation for 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride?
The canonical SMILES for 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride is C[Si](CCCO)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride?
The InChIKey is NFSBGTTUADWUHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18OSi.2ClH.Zr/c1-16(12-6-11-15,13-7-2-3-8-13)14-9-4-5-10-14;;;/h2,4,7,9,15H,3,5-6,11-12H2,1H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride?
3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride has a molecular weight of 392.51 g/mol, XLogP of -3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(cyclopenta-1,4-dien-1-yl)-methylsilyl]propan-1-ol;zirconium(4+);dichloride is sourced from PubChem (CID 87997448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).