CID 134888125

C30H24Zr — CID 134888125

IUPAC—
SMILES[C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C20H14.2C5H5.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H;/q-2;;;+2
InChIKeyIASJUOMBBYHOMR-UHFFFAOYSA-N
MW475.75 g/mol
LogP6.81
Rot. Bonds3

About CID 134888125

CID 134888125 (PubChem CID 134888125) has the molecular formula C30H24Zr and a molecular weight of 475.75 g/mol.

Molecular Properties

Compound NameCID 134888125
PubChem CID134888125
Molecular FormulaC30H24Zr
Molecular Weight475.75 g/mol
Exact Mass474.09
IUPAC Name—
SMILES[C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C20H14.2C5H5.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H;/q-2;;;+2
InChIKeyIASJUOMBBYHOMR-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134888125?
The IUPAC name of CID 134888125 (CID 134888125) is not available.
What is the SMILES notation for CID 134888125?
The canonical SMILES for CID 134888125 is [C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 134888125?
The InChIKey is IASJUOMBBYHOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14.2C5H5.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H;/q-2;;;+2.
What are the key properties of CID 134888125?
CID 134888125 has a molecular weight of 475.75 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134888125 is sourced from PubChem (CID 134888125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).