CID 87917215

C34H38Cl2O2SiZr-4 — CID 87917215

IUPAC—
SMILESCC(C)c1cc2c(-c3ccco3)cccc2[cH-]1.CC(C)c1cc2c(-c3ccco3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C16H15O.2CH3.2ClH.Si.Zr/c2*1-11(2)13-9-12-5-3-6-14(15(12)10-13)16-7-4-8-17-16;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyIDTDZFJAMXHCOB-UHFFFAOYSA-N
MW668.89 g/mol
LogP11.25
Rot. Bonds4

About CID 87917215

CID 87917215 (PubChem CID 87917215) has the molecular formula C34H38Cl2O2SiZr-4 and a molecular weight of 668.89 g/mol.

Molecular Properties

Compound NameCID 87917215
PubChem CID87917215
Molecular FormulaC34H38Cl2O2SiZr-4
Molecular Weight668.89 g/mol
Exact Mass666.11
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccco3)cccc2[cH-]1.CC(C)c1cc2c(-c3ccco3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C16H15O.2CH3.2ClH.Si.Zr/c2*1-11(2)13-9-12-5-3-6-14(15(12)10-13)16-7-4-8-17-16;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyIDTDZFJAMXHCOB-UHFFFAOYSA-N
XLogP11.25
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-1H-inden-1-ide
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Frequently Asked Questions

What is the IUPAC name of CID 87917215?
The IUPAC name of CID 87917215 (CID 87917215) is not available.
What is the SMILES notation for CID 87917215?
The canonical SMILES for CID 87917215 is CC(C)c1cc2c(-c3ccco3)cccc2[cH-]1.CC(C)c1cc2c(-c3ccco3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87917215?
The InChIKey is IDTDZFJAMXHCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15O.2CH3.2ClH.Si.Zr/c2*1-11(2)13-9-12-5-3-6-14(15(12)10-13)16-7-4-8-17-16;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87917215?
CID 87917215 has a molecular weight of 668.89 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87917215 is sourced from PubChem (CID 87917215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).