CID 173147936

C42H36Cl2SiZr — CID 173147936

IUPAC—
SMILESC[Si]C.Cc1cc(-c2cc3ccccc3[cH-]2)c2ccccc2c1.Cc1cc(-c2cc3ccccc3[cH-]2)c2ccccc2c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H15.C2H6Si.2ClH.Zr/c2*1-14-10-17-8-4-5-9-19(17)20(11-14)18-12-15-6-2-3-7-16(15)13-18;1-3-2;;;/h2*2-13H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQXHPUGIKBYKKES-UHFFFAOYSA-L
MW730.97 g/mol
LogP6.17
Rot. Bonds2

About CID 173147936

CID 173147936 (PubChem CID 173147936) has the molecular formula C42H36Cl2SiZr and a molecular weight of 730.97 g/mol.

Molecular Properties

Compound NameCID 173147936
PubChem CID173147936
Molecular FormulaC42H36Cl2SiZr
Molecular Weight730.97 g/mol
Exact Mass728.10
IUPAC Name—
SMILESC[Si]C.Cc1cc(-c2cc3ccccc3[cH-]2)c2ccccc2c1.Cc1cc(-c2cc3ccccc3[cH-]2)c2ccccc2c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H15.C2H6Si.2ClH.Zr/c2*1-14-10-17-8-4-5-9-19(17)20(11-14)18-12-15-6-2-3-7-16(15)13-18;1-3-2;;;/h2*2-13H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQXHPUGIKBYKKES-UHFFFAOYSA-L
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 56.17
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 173147936?
The IUPAC name of CID 173147936 (CID 173147936) is not available.
What is the SMILES notation for CID 173147936?
The canonical SMILES for CID 173147936 is C[Si]C.Cc1cc(-c2cc3ccccc3[cH-]2)c2ccccc2c1.Cc1cc(-c2cc3ccccc3[cH-]2)c2ccccc2c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173147936?
The InChIKey is QXHPUGIKBYKKES-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H15.C2H6Si.2ClH.Zr/c2*1-14-10-17-8-4-5-9-19(17)20(11-14)18-12-15-6-2-3-7-16(15)13-18;1-3-2;;;/h2*2-13H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173147936?
CID 173147936 has a molecular weight of 730.97 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173147936 is sourced from PubChem (CID 173147936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).