CID 87676072

C30H26Cl2SiTi-4 — CID 87676072

IUPAC—
SMILESCl.Cl.[Si]=[Ti].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C6H5.2ClH.Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h2*1-7H;2*1-5H;2*1H;;/q4*-1;;;;
InChIKeyRAFQMTVJAXCMEW-UHFFFAOYSA-N
MW533.40 g/mol
LogP8.55
Rot. Bonds

About CID 87676072

CID 87676072 (PubChem CID 87676072) has the molecular formula C30H26Cl2SiTi-4 and a molecular weight of 533.40 g/mol.

Molecular Properties

Compound NameCID 87676072
PubChem CID87676072
Molecular FormulaC30H26Cl2SiTi-4
Molecular Weight533.40 g/mol
Exact Mass532.07
IUPAC Name—
SMILESCl.Cl.[Si]=[Ti].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C6H5.2ClH.Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h2*1-7H;2*1-5H;2*1H;;/q4*-1;;;;
InChIKeyRAFQMTVJAXCMEW-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 58.55
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 87676072?
The IUPAC name of CID 87676072 (CID 87676072) is not available.
What is the SMILES notation for CID 87676072?
The canonical SMILES for CID 87676072 is Cl.Cl.[Si]=[Ti].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87676072?
The InChIKey is RAFQMTVJAXCMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.2C6H5.2ClH.Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h2*1-7H;2*1-5H;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87676072?
CID 87676072 has a molecular weight of 533.40 g/mol, XLogP of 8.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87676072 is sourced from PubChem (CID 87676072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).