CID 173190065

C58H52Cl2SiZr — CID 173190065

IUPAC—
SMILESCCCc1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C28H23.C2H6Si.2ClH.Zr/c2*1-2-9-20-18-22-12-8-17-27(28(22)19-20)26-15-6-5-14-25(26)24-16-7-11-21-10-3-4-13-23(21)24;1-3-2;;;/h2*3-8,10-19H,2,9H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyITZCCLQXFXXXNN-UHFFFAOYSA-L
MW939.27 g/mol
LogP18.16
Rot. Bonds8

About CID 173190065

CID 173190065 (PubChem CID 173190065) has the molecular formula C58H52Cl2SiZr and a molecular weight of 939.27 g/mol.

Molecular Properties

Compound NameCID 173190065
PubChem CID173190065
Molecular FormulaC58H52Cl2SiZr
Molecular Weight939.27 g/mol
Exact Mass936.23
IUPAC Name—
SMILESCCCc1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C28H23.C2H6Si.2ClH.Zr/c2*1-2-9-20-18-22-12-8-17-27(28(22)19-20)26-15-6-5-14-25(26)24-16-7-11-21-10-3-4-13-23(21)24;1-3-2;;;/h2*3-8,10-19H,2,9H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyITZCCLQXFXXXNN-UHFFFAOYSA-L
XLogP18.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.27
LogP ≤ 518.16
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 173190065?
The IUPAC name of CID 173190065 (CID 173190065) is not available.
What is the SMILES notation for CID 173190065?
The canonical SMILES for CID 173190065 is CCCc1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173190065?
The InChIKey is ITZCCLQXFXXXNN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H23.C2H6Si.2ClH.Zr/c2*1-2-9-20-18-22-12-8-17-27(28(22)19-20)26-15-6-5-14-25(26)24-16-7-11-21-10-3-4-13-23(21)24;1-3-2;;;/h2*3-8,10-19H,2,9H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173190065?
CID 173190065 has a molecular weight of 939.27 g/mol, XLogP of 18.16, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190065 is sourced from PubChem (CID 173190065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).