CID 90234571

C26H31Cl3SiZr-4 — CID 90234571

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.Cl.Cl.Clc1cccc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C15H10Cl.C9H13.2CH3.2ClH.Si.Zr/c16-13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)15;1-6-5-7(2)9(4)8(6)3;;;;;;/h1-10H;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNFMWBVAXNHGPBI-UHFFFAOYSA-N
MW569.20 g/mol
LogP8.96
Rot. Bonds1

About CID 90234571

CID 90234571 (PubChem CID 90234571) has the molecular formula C26H31Cl3SiZr-4 and a molecular weight of 569.20 g/mol.

Molecular Properties

Compound NameCID 90234571
PubChem CID90234571
Molecular FormulaC26H31Cl3SiZr-4
Molecular Weight569.20 g/mol
Exact Mass566.03
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.Cl.Cl.Clc1cccc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C15H10Cl.C9H13.2CH3.2ClH.Si.Zr/c16-13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)15;1-6-5-7(2)9(4)8(6)3;;;;;;/h1-10H;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNFMWBVAXNHGPBI-UHFFFAOYSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.20
LogP ≤ 58.96
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 90234571?
The IUPAC name of CID 90234571 (CID 90234571) is not available.
What is the SMILES notation for CID 90234571?
The canonical SMILES for CID 90234571 is CC1=[C-]C(C)C(C)=C1C.Cl.Cl.Clc1cccc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 90234571?
The InChIKey is NFMWBVAXNHGPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl.C9H13.2CH3.2ClH.Si.Zr/c16-13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)15;1-6-5-7(2)9(4)8(6)3;;;;;;/h1-10H;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 90234571?
CID 90234571 has a molecular weight of 569.20 g/mol, XLogP of 8.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90234571 is sourced from PubChem (CID 90234571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).