CID 90235034

C30H40Cl2SiZr-4 — CID 90235034

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH2-]CC.[CH2-]CC.[Si]=[Zr].c1ccc(-c2c[cH-]c3ccccc23)cc1
InChIInChI=1S/C15H11.C9H13.2C3H7.2ClH.Si.Zr/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-6-5-7(2)9(4)8(6)3;2*1-3-2;;;;/h1-11H;6H,1-4H3;2*1,3H2,2H3;2*1H;;/q4*-1;;;;
InChIKeyKOYUJKCVMRZSLE-UHFFFAOYSA-N
MW590.87 g/mol
LogP9.87
Rot. Bonds1

About CID 90235034

CID 90235034 (PubChem CID 90235034) has the molecular formula C30H40Cl2SiZr-4 and a molecular weight of 590.87 g/mol.

Molecular Properties

Compound NameCID 90235034
PubChem CID90235034
Molecular FormulaC30H40Cl2SiZr-4
Molecular Weight590.87 g/mol
Exact Mass588.13
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH2-]CC.[CH2-]CC.[Si]=[Zr].c1ccc(-c2c[cH-]c3ccccc23)cc1
InChIInChI=1S/C15H11.C9H13.2C3H7.2ClH.Si.Zr/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-6-5-7(2)9(4)8(6)3;2*1-3-2;;;;/h1-11H;6H,1-4H3;2*1,3H2,2H3;2*1H;;/q4*-1;;;;
InChIKeyKOYUJKCVMRZSLE-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 59.87
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 90235034?
The IUPAC name of CID 90235034 (CID 90235034) is not available.
What is the SMILES notation for CID 90235034?
The canonical SMILES for CID 90235034 is CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH2-]CC.[CH2-]CC.[Si]=[Zr].c1ccc(-c2c[cH-]c3ccccc23)cc1.
What is the InChIKey of CID 90235034?
The InChIKey is KOYUJKCVMRZSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11.C9H13.2C3H7.2ClH.Si.Zr/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-6-5-7(2)9(4)8(6)3;2*1-3-2;;;;/h1-11H;6H,1-4H3;2*1,3H2,2H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 90235034?
CID 90235034 has a molecular weight of 590.87 g/mol, XLogP of 9.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90235034 is sourced from PubChem (CID 90235034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).