CID 87905871

C52H53Cl2Si3Zr-3 — CID 87905871

IUPAC—
SMILESCCc1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.CCc1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H23Si.C12H7Si.2ClH.Zr/c2*1-5-15-13-16-9-8-11-17(19(16)14-15)18-10-6-7-12-20(18)21(2,3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFWTVQNMOZCBPOF-UHFFFAOYSA-L
MW924.38 g/mol
LogP13.17
Rot. Bonds6

About CID 87905871

CID 87905871 (PubChem CID 87905871) has the molecular formula C52H53Cl2Si3Zr-3 and a molecular weight of 924.38 g/mol.

Molecular Properties

Compound NameCID 87905871
PubChem CID87905871
Molecular FormulaC52H53Cl2Si3Zr-3
Molecular Weight924.38 g/mol
Exact Mass921.19
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.CCc1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C20H23Si.C12H7Si.2ClH.Zr/c2*1-5-15-13-16-9-8-11-17(19(16)14-15)18-10-6-7-12-20(18)21(2,3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFWTVQNMOZCBPOF-UHFFFAOYSA-L
XLogP13.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.38
LogP ≤ 513.17
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 87905871?
The IUPAC name of CID 87905871 (CID 87905871) is not available.
What is the SMILES notation for CID 87905871?
The canonical SMILES for CID 87905871 is CCc1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.CCc1cc2c(-c3ccccc3[Si](C)(C)C)cccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87905871?
The InChIKey is FWTVQNMOZCBPOF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H23Si.C12H7Si.2ClH.Zr/c2*1-5-15-13-16-9-8-11-17(19(16)14-15)18-10-6-7-12-20(18)21(2,3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-14H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87905871?
CID 87905871 has a molecular weight of 924.38 g/mol, XLogP of 13.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87905871 is sourced from PubChem (CID 87905871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).