CID 172829400

C18H29I2SiZr — CID 172829400

IUPAC—
SMILESCC[c-]1cccc1C.CC[c-]1cccc1C.C[SiH]C.[I-].[I-].[Zr+4]
InChIInChI=1S/2C8H11.C2H7Si.2HI.Zr/c2*1-3-8-6-4-5-7(8)2;1-3-2;;;/h2*4-6H,3H2,1-2H3;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDATKODFAPVPDCK-UHFFFAOYSA-L
MW618.55 g/mol
LogP-0.92
Rot. Bonds2

About CID 172829400

CID 172829400 (PubChem CID 172829400) has the molecular formula C18H29I2SiZr and a molecular weight of 618.55 g/mol.

Molecular Properties

Compound NameCID 172829400
PubChem CID172829400
Molecular FormulaC18H29I2SiZr
Molecular Weight618.55 g/mol
Exact Mass616.92
IUPAC Name—
SMILESCC[c-]1cccc1C.CC[c-]1cccc1C.C[SiH]C.[I-].[I-].[Zr+4]
InChIInChI=1S/2C8H11.C2H7Si.2HI.Zr/c2*1-3-8-6-4-5-7(8)2;1-3-2;;;/h2*4-6H,3H2,1-2H3;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDATKODFAPVPDCK-UHFFFAOYSA-L
XLogP-0.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.55
LogP ≤ 5-0.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 172861353
CID 172861353
CID 172746450
CID 172746450
5-ethyl-1-methylcyclopenta-1,3-diene;iron;methylcyclopentane
CID 173240986
cyclopentane;1,5-diethylcyclopenta-1,3-diene;manganese
CID 175107050
bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(4+);dibromide
CID 159332319
1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)
CID 154064625
1-(2,4-dimethylpenta-1,3-dienyl)-5-ethylcyclopenta-1,3-diene;ruthenium(1+)
CID 151014593
1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane
CID 173240726
cyclopentane;(5-ethylcyclopenta-1,3-dien-1-yl)-diphenylphosphane;iron
CID 88769962
cyclopenta-1,3-diene;cyclopentane;iron;1-methyl-5-[1-(2-methylcyclopenta-2,4-dien-1-yl)propyl]cyclopenta-1,3-diene
CID 174912786
1-ethylinden-1-ide;titanium;dihydrobromide
CID 174711611
1-ethylinden-1-ide;hafnium;dihydrochloride
CID 174700662

Frequently Asked Questions

What is the IUPAC name of CID 172829400?
The IUPAC name of CID 172829400 (CID 172829400) is not available.
What is the SMILES notation for CID 172829400?
The canonical SMILES for CID 172829400 is CC[c-]1cccc1C.CC[c-]1cccc1C.C[SiH]C.[I-].[I-].[Zr+4].
What is the InChIKey of CID 172829400?
The InChIKey is DATKODFAPVPDCK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H11.C2H7Si.2HI.Zr/c2*1-3-8-6-4-5-7(8)2;1-3-2;;;/h2*4-6H,3H2,1-2H3;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172829400?
CID 172829400 has a molecular weight of 618.55 g/mol, XLogP of -0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172829400 is sourced from PubChem (CID 172829400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).