CID 173087882

C52H52Cl2SiZr — CID 173087882

IUPAC—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1
InChIInChI=1S/2C25H23.C2H6Si.2ClH.Zr/c2*1-2-8-18(7-1)15-19-16-21-11-6-14-24(25(21)17-19)23-13-5-10-20-9-3-4-12-22(20)23;1-3-2;;;/h2*3-6,9-14,16-18H,1-2,7-8,15H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZPPJQFNZAUIFDP-UHFFFAOYSA-L
MW867.20 g/mol
LogP16.39
Rot. Bonds6

About CID 173087882

CID 173087882 (PubChem CID 173087882) has the molecular formula C52H52Cl2SiZr and a molecular weight of 867.20 g/mol.

Molecular Properties

Compound NameCID 173087882
PubChem CID173087882
Molecular FormulaC52H52Cl2SiZr
Molecular Weight867.20 g/mol
Exact Mass864.23
IUPAC Name—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1
InChIInChI=1S/2C25H23.C2H6Si.2ClH.Zr/c2*1-2-8-18(7-1)15-19-16-21-11-6-14-24(25(21)17-19)23-13-5-10-20-9-3-4-12-22(20)23;1-3-2;;;/h2*3-6,9-14,16-18H,1-2,7-8,15H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZPPJQFNZAUIFDP-UHFFFAOYSA-L
XLogP16.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.20
LogP ≤ 516.39
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 173087882?
The IUPAC name of CID 173087882 (CID 173087882) is not available.
What is the SMILES notation for CID 173087882?
The canonical SMILES for CID 173087882 is C[Si]C.Cl[Zr+2]Cl.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.
What is the InChIKey of CID 173087882?
The InChIKey is ZPPJQFNZAUIFDP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H23.C2H6Si.2ClH.Zr/c2*1-2-8-18(7-1)15-19-16-21-11-6-14-24(25(21)17-19)23-13-5-10-20-9-3-4-12-22(20)23;1-3-2;;;/h2*3-6,9-14,16-18H,1-2,7-8,15H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173087882?
CID 173087882 has a molecular weight of 867.20 g/mol, XLogP of 16.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173087882 is sourced from PubChem (CID 173087882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).