CID 172840346

C28H37Br2SiZr — CID 172840346

IUPAC—
SMILESCCCc1cc2ccccc2[cH-]1.CCCc1cc2ccccc2[cH-]1.CC[SiH]CC.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C12H13.C4H11Si.2BrH.Zr/c2*1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-3-5-4-2;;;/h2*3-4,6-9H,2,5H2,1H3;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySLSRYRGYNDLJFR-UHFFFAOYSA-L
MW652.72 g/mol
LogP2.33
Rot. Bonds6

About CID 172840346

CID 172840346 (PubChem CID 172840346) has the molecular formula C28H37Br2SiZr and a molecular weight of 652.72 g/mol.

Molecular Properties

Compound NameCID 172840346
PubChem CID172840346
Molecular FormulaC28H37Br2SiZr
Molecular Weight652.72 g/mol
Exact Mass649.01
IUPAC Name—
SMILESCCCc1cc2ccccc2[cH-]1.CCCc1cc2ccccc2[cH-]1.CC[SiH]CC.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C12H13.C4H11Si.2BrH.Zr/c2*1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-3-5-4-2;;;/h2*3-4,6-9H,2,5H2,1H3;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySLSRYRGYNDLJFR-UHFFFAOYSA-L
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.72
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of CID 172840346?
The IUPAC name of CID 172840346 (CID 172840346) is not available.
What is the SMILES notation for CID 172840346?
The canonical SMILES for CID 172840346 is CCCc1cc2ccccc2[cH-]1.CCCc1cc2ccccc2[cH-]1.CC[SiH]CC.[Br-].[Br-].[Zr+4].
What is the InChIKey of CID 172840346?
The InChIKey is SLSRYRGYNDLJFR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H13.C4H11Si.2BrH.Zr/c2*1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-3-5-4-2;;;/h2*3-4,6-9H,2,5H2,1H3;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172840346?
CID 172840346 has a molecular weight of 652.72 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172840346 is sourced from PubChem (CID 172840346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).