CID 87906242

C54H53Cl2SiZr-3 — CID 87906242

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-14(2)17-12-16-8-7-11-20(21(16)13-17)19-10-6-5-9-18(19)15(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*5-15H,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyPILPCJCZUISTCF-UHFFFAOYSA-L
MW892.23 g/mol
LogP15.44
Rot. Bonds6

About CID 87906242

CID 87906242 (PubChem CID 87906242) has the molecular formula C54H53Cl2SiZr-3 and a molecular weight of 892.23 g/mol.

Molecular Properties

Compound NameCID 87906242
PubChem CID87906242
Molecular FormulaC54H53Cl2SiZr-3
Molecular Weight892.23 g/mol
Exact Mass889.24
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-14(2)17-12-16-8-7-11-20(21(16)13-17)19-10-6-5-9-18(19)15(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*5-15H,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyPILPCJCZUISTCF-UHFFFAOYSA-L
XLogP15.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.23
LogP ≤ 515.44
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 87906242?
The IUPAC name of CID 87906242 (CID 87906242) is not available.
What is the SMILES notation for CID 87906242?
The canonical SMILES for CID 87906242 is CC(C)c1cc2c(-c3ccccc3C(C)C)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87906242?
The InChIKey is PILPCJCZUISTCF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-14(2)17-12-16-8-7-11-20(21(16)13-17)19-10-6-5-9-18(19)15(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*5-15H,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87906242?
CID 87906242 has a molecular weight of 892.23 g/mol, XLogP of 15.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906242 is sourced from PubChem (CID 87906242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).