CID 87864607

C28H24Cl2SiTi-4 — CID 87864607

IUPAC—
SMILES[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Ti+2].c1ccc2c(c1)ccc1[cH-]ccc12.c1ccc2c(c1)ccc1[cH-]ccc12
InChIInChI=1S/2C13H9.2CH3.2ClH.Si.Ti/c2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;;;;;;/h2*1-9H;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyBUCKGELEQKFZGJ-UHFFFAOYSA-L
MW507.36 g/mol
LogP1.95
Rot. Bonds

About CID 87864607

CID 87864607 (PubChem CID 87864607) has the molecular formula C28H24Cl2SiTi-4 and a molecular weight of 507.36 g/mol.

Molecular Properties

Compound NameCID 87864607
PubChem CID87864607
Molecular FormulaC28H24Cl2SiTi-4
Molecular Weight507.36 g/mol
Exact Mass506.05
IUPAC Name—
SMILES[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Ti+2].c1ccc2c(c1)ccc1[cH-]ccc12.c1ccc2c(c1)ccc1[cH-]ccc12
InChIInChI=1S/2C13H9.2CH3.2ClH.Si.Ti/c2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;;;;;;/h2*1-9H;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyBUCKGELEQKFZGJ-UHFFFAOYSA-L
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 51.95
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

3H-cyclopenta[a]naphthalen-3-ide;hafnium;dichloride
CID 87618758
bis(3H-cyclopenta[a]naphthalen-3-ide);dimethylsilylidenetitanium(2+);dichloride
CID 87101181
CID 159367607
CID 159367607
CID 158410575
CID 158410575
dimethylsilylidenezirconium(2+);1-(1H-inden-1-id-4-yl)naphthalene;dichloride
CID 157440870
carbanide;1H-inden-1-ide;titanium(3+);trichloride
CID 157275442
CID 173309893
CID 173309893
CID 173309894
CID 173309894
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
tetrakis(1H-inden-1-ide);bis(methylidenetitanium(2+));dichloride
CID 22327850
CID 173212311
CID 173212311

Frequently Asked Questions

What is the IUPAC name of CID 87864607?
The IUPAC name of CID 87864607 (CID 87864607) is not available.
What is the SMILES notation for CID 87864607?
The canonical SMILES for CID 87864607 is [CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Ti+2].c1ccc2c(c1)ccc1[cH-]ccc12.c1ccc2c(c1)ccc1[cH-]ccc12.
What is the InChIKey of CID 87864607?
The InChIKey is BUCKGELEQKFZGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2CH3.2ClH.Si.Ti/c2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;;;;;;/h2*1-9H;2*1H3;2*1H;;/q4*-1;;;;+2/p-2.
What are the key properties of CID 87864607?
CID 87864607 has a molecular weight of 507.36 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87864607 is sourced from PubChem (CID 87864607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).