CID 87703114

C36H38Cl2SiZr-4 — CID 87703114

IUPAC—
SMILESCc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C17H15.2CH3.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQFEDQWCAKXEHNO-UHFFFAOYSA-N
MW660.92 g/mol
LogP11.05
Rot. Bonds2

About CID 87703114

CID 87703114 (PubChem CID 87703114) has the molecular formula C36H38Cl2SiZr-4 and a molecular weight of 660.92 g/mol.

Molecular Properties

Compound NameCID 87703114
PubChem CID87703114
Molecular FormulaC36H38Cl2SiZr-4
Molecular Weight660.92 g/mol
Exact Mass658.12
IUPAC Name—
SMILESCc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C17H15.2CH3.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQFEDQWCAKXEHNO-UHFFFAOYSA-N
XLogP11.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 511.05
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 87703114?
The IUPAC name of CID 87703114 (CID 87703114) is not available.
What is the SMILES notation for CID 87703114?
The canonical SMILES for CID 87703114 is Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87703114?
The InChIKey is QFEDQWCAKXEHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15.2CH3.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87703114?
CID 87703114 has a molecular weight of 660.92 g/mol, XLogP of 11.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703114 is sourced from PubChem (CID 87703114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).