CID 173178343

C44H52Cl2SiZr — CID 173178343

IUPAC—
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1.CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-4-15(3)19-13-18-12-11-16(5-2)21(20(18)14-19)17-9-7-6-8-10-17;1-3-2;;;/h2*6-15H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyMQGATDMBLZWYOI-UHFFFAOYSA-L
MW771.12 g/mol
LogP14.77
Rot. Bonds8

About CID 173178343

CID 173178343 (PubChem CID 173178343) has the molecular formula C44H52Cl2SiZr and a molecular weight of 771.12 g/mol.

Molecular Properties

Compound NameCID 173178343
PubChem CID173178343
Molecular FormulaC44H52Cl2SiZr
Molecular Weight771.12 g/mol
Exact Mass768.23
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1.CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-4-15(3)19-13-18-12-11-16(5-2)21(20(18)14-19)17-9-7-6-8-10-17;1-3-2;;;/h2*6-15H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyMQGATDMBLZWYOI-UHFFFAOYSA-L
XLogP14.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.12
LogP ≤ 514.77
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 173178343?
The IUPAC name of CID 173178343 (CID 173178343) is not available.
What is the SMILES notation for CID 173178343?
The canonical SMILES for CID 173178343 is CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1.CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178343?
The InChIKey is MQGATDMBLZWYOI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-4-15(3)19-13-18-12-11-16(5-2)21(20(18)14-19)17-9-7-6-8-10-17;1-3-2;;;/h2*6-15H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178343?
CID 173178343 has a molecular weight of 771.12 g/mol, XLogP of 14.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178343 is sourced from PubChem (CID 173178343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).