CID 173281930

C44H34Cl4SiZr — CID 173281930

IUPAC—
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl.Clc1ccc([Si]c2ccc(Cl)cc2)cc1
InChIInChI=1S/2C16H13.C12H8Cl2Si.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;/h2*2-11H,1H3;1-8H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAAZJDGHSPQRQRQ-UHFFFAOYSA-L
MW823.88 g/mol
LogP13.09
Rot. Bonds4

About CID 173281930

CID 173281930 (PubChem CID 173281930) has the molecular formula C44H34Cl4SiZr and a molecular weight of 823.88 g/mol.

Molecular Properties

Compound NameCID 173281930
PubChem CID173281930
Molecular FormulaC44H34Cl4SiZr
Molecular Weight823.88 g/mol
Exact Mass820.02
IUPAC Name—
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl.Clc1ccc([Si]c2ccc(Cl)cc2)cc1
InChIInChI=1S/2C16H13.C12H8Cl2Si.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;/h2*2-11H,1H3;1-8H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAAZJDGHSPQRQRQ-UHFFFAOYSA-L
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.88
LogP ≤ 513.09
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173281930?
The IUPAC name of CID 173281930 (CID 173281930) is not available.
What is the SMILES notation for CID 173281930?
The canonical SMILES for CID 173281930 is Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl.Clc1ccc([Si]c2ccc(Cl)cc2)cc1.
What is the InChIKey of CID 173281930?
The InChIKey is AAZJDGHSPQRQRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H13.C12H8Cl2Si.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;;;/h2*2-11H,1H3;1-8H;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173281930?
CID 173281930 has a molecular weight of 823.88 g/mol, XLogP of 13.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173281930 is sourced from PubChem (CID 173281930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).