CID 173223348

C31H31SiZr — CID 173223348

IUPAC—
SMILESC=C[Si]C=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/2C10H9.C7H7.C4H6Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;1-7-5-3-2-4-6-7;1-3-5-4-2;/h2*2-7H,1H3;2-6H,1H2;3-4H,1-2H2;/q3*-1;;+3
InChIKeyAXBJLKKEAMKLEX-UHFFFAOYSA-N
MW522.90 g/mol
LogP8.58
Rot. Bonds2

About CID 173223348

CID 173223348 (PubChem CID 173223348) has the molecular formula C31H31SiZr and a molecular weight of 522.90 g/mol.

Molecular Properties

Compound NameCID 173223348
PubChem CID173223348
Molecular FormulaC31H31SiZr
Molecular Weight522.90 g/mol
Exact Mass521.12
IUPAC Name—
SMILESC=C[Si]C=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/2C10H9.C7H7.C4H6Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;1-7-5-3-2-4-6-7;1-3-5-4-2;/h2*2-7H,1H3;2-6H,1H2;3-4H,1-2H2;/q3*-1;;+3
InChIKeyAXBJLKKEAMKLEX-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 58.58
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 173223347
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Frequently Asked Questions

What is the IUPAC name of CID 173223348?
The IUPAC name of CID 173223348 (CID 173223348) is not available.
What is the SMILES notation for CID 173223348?
The canonical SMILES for CID 173223348 is C=C[Si]C=C.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[CH2-]c1ccccc1.[Zr+3].
What is the InChIKey of CID 173223348?
The InChIKey is AXBJLKKEAMKLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9.C7H7.C4H6Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;1-7-5-3-2-4-6-7;1-3-5-4-2;/h2*2-7H,1H3;2-6H,1H2;3-4H,1-2H2;/q3*-1;;+3.
What are the key properties of CID 173223348?
CID 173223348 has a molecular weight of 522.90 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173223348 is sourced from PubChem (CID 173223348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).