CID 87847348

C52H46Cl2SiZr-4 — CID 87847348

IUPAC—
SMILESCc1cc2c(-c3cccc4cc5ccccc5cc34)ccc(C)c2[cH-]1.Cc1cc2c(-c3cccc4cc5ccccc5cc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H19.2CH3.2ClH.Si.Zr/c2*1-16-12-23-17(2)10-11-22(25(23)13-16)21-9-5-8-20-14-18-6-3-4-7-19(18)15-24(20)21;;;;;;/h2*3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyYPILSJQMEBRXBU-UHFFFAOYSA-N
MW861.16 g/mol
LogP15.66
Rot. Bonds2

About CID 87847348

CID 87847348 (PubChem CID 87847348) has the molecular formula C52H46Cl2SiZr-4 and a molecular weight of 861.16 g/mol.

Molecular Properties

Compound NameCID 87847348
PubChem CID87847348
Molecular FormulaC52H46Cl2SiZr-4
Molecular Weight861.16 g/mol
Exact Mass858.18
IUPAC Name—
SMILESCc1cc2c(-c3cccc4cc5ccccc5cc34)ccc(C)c2[cH-]1.Cc1cc2c(-c3cccc4cc5ccccc5cc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H19.2CH3.2ClH.Si.Zr/c2*1-16-12-23-17(2)10-11-22(25(23)13-16)21-9-5-8-20-14-18-6-3-4-7-19(18)15-24(20)21;;;;;;/h2*3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyYPILSJQMEBRXBU-UHFFFAOYSA-N
XLogP15.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.16
LogP ≤ 515.66
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87847348?
The IUPAC name of CID 87847348 (CID 87847348) is not available.
What is the SMILES notation for CID 87847348?
The canonical SMILES for CID 87847348 is Cc1cc2c(-c3cccc4cc5ccccc5cc34)ccc(C)c2[cH-]1.Cc1cc2c(-c3cccc4cc5ccccc5cc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87847348?
The InChIKey is YPILSJQMEBRXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19.2CH3.2ClH.Si.Zr/c2*1-16-12-23-17(2)10-11-22(25(23)13-16)21-9-5-8-20-14-18-6-3-4-7-19(18)15-24(20)21;;;;;;/h2*3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87847348?
CID 87847348 has a molecular weight of 861.16 g/mol, XLogP of 15.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87847348 is sourced from PubChem (CID 87847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).