CID 140645388

C26H28Cl2SiZr-4 — CID 140645388

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.Clc1cc(Cl)cc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C15H9Cl2.C9H13.2CH3.Si.Zr/c16-12-7-11(8-13(17)9-12)15-6-5-10-3-1-2-4-14(10)15;1-6-5-7(2)9(4)8(6)3;;;;/h1-9H;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyACKALMBLNDDPMD-UHFFFAOYSA-N
MW530.73 g/mol
LogP8.77
Rot. Bonds1

About CID 140645388

CID 140645388 (PubChem CID 140645388) has the molecular formula C26H28Cl2SiZr-4 and a molecular weight of 530.73 g/mol.

Molecular Properties

Compound NameCID 140645388
PubChem CID140645388
Molecular FormulaC26H28Cl2SiZr-4
Molecular Weight530.73 g/mol
Exact Mass528.04
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.Clc1cc(Cl)cc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C15H9Cl2.C9H13.2CH3.Si.Zr/c16-12-7-11(8-13(17)9-12)15-6-5-10-3-1-2-4-14(10)15;1-6-5-7(2)9(4)8(6)3;;;;/h1-9H;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyACKALMBLNDDPMD-UHFFFAOYSA-N
XLogP8.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 58.77
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 140645388?
The IUPAC name of CID 140645388 (CID 140645388) is not available.
What is the SMILES notation for CID 140645388?
The canonical SMILES for CID 140645388 is CC1=[C-]C(C)C(C)=C1C.Clc1cc(Cl)cc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140645388?
The InChIKey is ACKALMBLNDDPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2.C9H13.2CH3.Si.Zr/c16-12-7-11(8-13(17)9-12)15-6-5-10-3-1-2-4-14(10)15;1-6-5-7(2)9(4)8(6)3;;;;/h1-9H;6H,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140645388?
CID 140645388 has a molecular weight of 530.73 g/mol, XLogP of 8.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140645388 is sourced from PubChem (CID 140645388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).