CID 87140376

C22H26Cl2SiZr-4 — CID 87140376

IUPAC—
SMILESCCC1=CC[C-]=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H9.2CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-7-5-3-4-6-7;;;;;;/h1-9H;5-6H,2-3H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCLTWYJSYRYUPFX-UHFFFAOYSA-N
MW480.67 g/mol
LogP7.16
Rot. Bonds1

About CID 87140376

CID 87140376 (PubChem CID 87140376) has the molecular formula C22H26Cl2SiZr-4 and a molecular weight of 480.67 g/mol.

Molecular Properties

Compound NameCID 87140376
PubChem CID87140376
Molecular FormulaC22H26Cl2SiZr-4
Molecular Weight480.67 g/mol
Exact Mass478.02
IUPAC Name—
SMILESCCC1=CC[C-]=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H9.2CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-7-5-3-4-6-7;;;;;;/h1-9H;5-6H,2-3H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCLTWYJSYRYUPFX-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 57.16
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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Frequently Asked Questions

What is the IUPAC name of CID 87140376?
The IUPAC name of CID 87140376 (CID 87140376) is not available.
What is the SMILES notation for CID 87140376?
The canonical SMILES for CID 87140376 is CCC1=CC[C-]=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 87140376?
The InChIKey is CLTWYJSYRYUPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C7H9.2CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-7-5-3-4-6-7;;;;;;/h1-9H;5-6H,2-3H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87140376?
CID 87140376 has a molecular weight of 480.67 g/mol, XLogP of 7.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87140376 is sourced from PubChem (CID 87140376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).