CID 90233742

C26H31Cl3SiZr-4 — CID 90233742

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.Cl.Cl.Clc1ccc2c(-c3ccccc3)c[cH-]c2c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C15H10Cl.C9H13.2CH3.2ClH.Si.Zr/c16-13-7-9-15-12(10-13)6-8-14(15)11-4-2-1-3-5-11;1-6-5-7(2)9(4)8(6)3;;;;;;/h1-10H;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyANWPBTMBLVKEDV-UHFFFAOYSA-N
MW569.20 g/mol
LogP8.96
Rot. Bonds1

About CID 90233742

CID 90233742 (PubChem CID 90233742) has the molecular formula C26H31Cl3SiZr-4 and a molecular weight of 569.20 g/mol.

Molecular Properties

Compound NameCID 90233742
PubChem CID90233742
Molecular FormulaC26H31Cl3SiZr-4
Molecular Weight569.20 g/mol
Exact Mass566.03
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.Cl.Cl.Clc1ccc2c(-c3ccccc3)c[cH-]c2c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C15H10Cl.C9H13.2CH3.2ClH.Si.Zr/c16-13-7-9-15-12(10-13)6-8-14(15)11-4-2-1-3-5-11;1-6-5-7(2)9(4)8(6)3;;;;;;/h1-10H;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyANWPBTMBLVKEDV-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 90233742?
The IUPAC name of CID 90233742 (CID 90233742) is not available.
What is the SMILES notation for CID 90233742?
The canonical SMILES for CID 90233742 is CC1=[C-]C(C)C(C)=C1C.Cl.Cl.Clc1ccc2c(-c3ccccc3)c[cH-]c2c1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 90233742?
The InChIKey is ANWPBTMBLVKEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl.C9H13.2CH3.2ClH.Si.Zr/c16-13-7-9-15-12(10-13)6-8-14(15)11-4-2-1-3-5-11;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 90233742?
CID 90233742 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 90233742 is sourced from PubChem (CID 90233742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).