CID 173178161

C52H52Cl2SiZr — CID 173178161

IUPAC—
SMILESCCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H23.C2H6Si.2ClH.Zr/c2*1-2-3-10-21-15-16-22-17-23(19-11-6-4-7-12-19)18-24(22)25(21)20-13-8-5-9-14-20;1-3-2;;;/h2*4-9,11-18H,2-3,10H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySZCFAPBXRCHLAD-UHFFFAOYSA-L
MW867.20 g/mol
LogP16.63
Rot. Bonds10

About CID 173178161

CID 173178161 (PubChem CID 173178161) has the molecular formula C52H52Cl2SiZr and a molecular weight of 867.20 g/mol.

Molecular Properties

Compound NameCID 173178161
PubChem CID173178161
Molecular FormulaC52H52Cl2SiZr
Molecular Weight867.20 g/mol
Exact Mass864.23
IUPAC Name—
SMILESCCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H23.C2H6Si.2ClH.Zr/c2*1-2-3-10-21-15-16-22-17-23(19-11-6-4-7-12-19)18-24(22)25(21)20-13-8-5-9-14-20;1-3-2;;;/h2*4-9,11-18H,2-3,10H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySZCFAPBXRCHLAD-UHFFFAOYSA-L
XLogP16.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.20
LogP ≤ 516.63
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 173178161?
The IUPAC name of CID 173178161 (CID 173178161) is not available.
What is the SMILES notation for CID 173178161?
The canonical SMILES for CID 173178161 is CCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178161?
The InChIKey is SZCFAPBXRCHLAD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H23.C2H6Si.2ClH.Zr/c2*1-2-3-10-21-15-16-22-17-23(19-11-6-4-7-12-19)18-24(22)25(21)20-13-8-5-9-14-20;1-3-2;;;/h2*4-9,11-18H,2-3,10H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178161?
CID 173178161 has a molecular weight of 867.20 g/mol, XLogP of 16.63, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178161 is sourced from PubChem (CID 173178161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).