CID 87702578

C56H57Cl2SiZr-3 — CID 87702578

IUPAC—
SMILESCCC(C)c1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.CCC(C)c1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-5-16(4)20-12-11-18-13-19(15(2)3)14-21(18)22(20)17-9-7-6-8-10-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-16H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyALGBHDLLZALIGV-UHFFFAOYSA-L
MW920.29 g/mol
LogP16.22
Rot. Bonds8

About CID 87702578

CID 87702578 (PubChem CID 87702578) has the molecular formula C56H57Cl2SiZr-3 and a molecular weight of 920.29 g/mol.

Molecular Properties

Compound NameCID 87702578
PubChem CID87702578
Molecular FormulaC56H57Cl2SiZr-3
Molecular Weight920.29 g/mol
Exact Mass917.27
IUPAC Name—
SMILESCCC(C)c1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.CCC(C)c1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-5-16(4)20-12-11-18-13-19(15(2)3)14-21(18)22(20)17-9-7-6-8-10-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-16H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyALGBHDLLZALIGV-UHFFFAOYSA-L
XLogP16.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.29
LogP ≤ 516.22
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 87702578?
The IUPAC name of CID 87702578 (CID 87702578) is not available.
What is the SMILES notation for CID 87702578?
The canonical SMILES for CID 87702578 is CCC(C)c1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.CCC(C)c1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702578?
The InChIKey is ALGBHDLLZALIGV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C12H7Si.2ClH.Zr/c2*1-5-16(4)20-12-11-18-13-19(15(2)3)14-21(18)22(20)17-9-7-6-8-10-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-16H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702578?
CID 87702578 has a molecular weight of 920.29 g/mol, XLogP of 16.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702578 is sourced from PubChem (CID 87702578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).