CID 135046260

C18H22Zr — CID 135046260

IUPAC—
SMILESC/[C-]=C(C)/C(C)=[C-]/C.[CH]1C=CC=C1.[CH]1C=CC=C1.[Zr+2]
InChIInChI=1S/C8H12.2C5H5.Zr/c1-5-7(3)8(4)6-2;2*1-2-4-5-3-1;/h1-4H3;2*1-5H;/q-2;;;+2
InChIKeyUQIKZQRXUZZQTA-UHFFFAOYSA-N
MW329.60 g/mol
LogP5.16
Rot. Bonds1

About CID 135046260

CID 135046260 (PubChem CID 135046260) has the molecular formula C18H22Zr and a molecular weight of 329.60 g/mol.

Molecular Properties

Compound NameCID 135046260
PubChem CID135046260
Molecular FormulaC18H22Zr
Molecular Weight329.60 g/mol
Exact Mass328.08
IUPAC Name—
SMILESC/[C-]=C(C)/C(C)=[C-]/C.[CH]1C=CC=C1.[CH]1C=CC=C1.[Zr+2]
InChIInChI=1S/C8H12.2C5H5.Zr/c1-5-7(3)8(4)6-2;2*1-2-4-5-3-1;/h1-4H3;2*1-5H;/q-2;;;+2
InChIKeyUQIKZQRXUZZQTA-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135046260?
The IUPAC name of CID 135046260 (CID 135046260) is not available.
What is the SMILES notation for CID 135046260?
The canonical SMILES for CID 135046260 is C/[C-]=C(C)/C(C)=[C-]/C.[CH]1C=CC=C1.[CH]1C=CC=C1.[Zr+2].
What is the InChIKey of CID 135046260?
The InChIKey is UQIKZQRXUZZQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.2C5H5.Zr/c1-5-7(3)8(4)6-2;2*1-2-4-5-3-1;/h1-4H3;2*1-5H;/q-2;;;+2.
What are the key properties of CID 135046260?
CID 135046260 has a molecular weight of 329.60 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046260 is sourced from PubChem (CID 135046260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).