CID 87101004

C20H22Cl2SiTi-4 — CID 87101004

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2CH3.2ClH.Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;;;;;;/h2*1-7H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQMQOOIAKBXYQHS-UHFFFAOYSA-N
MW409.26 g/mol
LogP6.48
Rot. Bonds

About CID 87101004

CID 87101004 (PubChem CID 87101004) has the molecular formula C20H22Cl2SiTi-4 and a molecular weight of 409.26 g/mol.

Molecular Properties

Compound NameCID 87101004
PubChem CID87101004
Molecular FormulaC20H22Cl2SiTi-4
Molecular Weight409.26 g/mol
Exact Mass408.04
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2CH3.2ClH.Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;;;;;;/h2*1-7H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQMQOOIAKBXYQHS-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 56.48
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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Related Compounds

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carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;titanium(4+)
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CID 173046303
CID 173046303
carbanide;cyclopenta-1,3-diene;hafnium(4+);1H-inden-1-ide
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Frequently Asked Questions

What is the IUPAC name of CID 87101004?
The IUPAC name of CID 87101004 (CID 87101004) is not available.
What is the SMILES notation for CID 87101004?
The canonical SMILES for CID 87101004 is Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87101004?
The InChIKey is QMQOOIAKBXYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.2CH3.2ClH.Si.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;;;;;;/h2*1-7H;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87101004?
CID 87101004 has a molecular weight of 409.26 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87101004 is sourced from PubChem (CID 87101004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).