CID 87865812

C32H32Cl2SiTi-4 — CID 87865812

IUPAC—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C20H15.C10H9.2CH3.2ClH.Si.Ti/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-8-6-9-4-2-3-5-10(9)7-8;;;;;;/h2-13H,1H3;2-7H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyYEMSQTJJESBALU-UHFFFAOYSA-N
MW563.47 g/mol
LogP9.92
Rot. Bonds1

About CID 87865812

CID 87865812 (PubChem CID 87865812) has the molecular formula C32H32Cl2SiTi-4 and a molecular weight of 563.47 g/mol.

Molecular Properties

Compound NameCID 87865812
PubChem CID87865812
Molecular FormulaC32H32Cl2SiTi-4
Molecular Weight563.47 g/mol
Exact Mass562.12
IUPAC Name—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C20H15.C10H9.2CH3.2ClH.Si.Ti/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-8-6-9-4-2-3-5-10(9)7-8;;;;;;/h2-13H,1H3;2-7H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyYEMSQTJJESBALU-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 59.92
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

CID 87865792
CID 87865792
CID 173161432
CID 173161432
tris(dimethylsilylidenezirconium(2+));bis(2-methyl-1H-inden-1-ide);bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-4-phenyl-1H-inden-1-ide);tetrahydrochloride
CID 172741772
CID 173314324
CID 173314324
carbanide;methanidyl(dimethyl)silane;bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);zirconium(4+)
CID 151603512
CID 87522045
CID 87522045
CID 159922030
CID 159922030
CID 87933487
CID 87933487
CID 87865428
CID 87865428
CID 87188487
CID 87188487
CID 87865734
CID 87865734
CID 87864757
CID 87864757

Frequently Asked Questions

What is the IUPAC name of CID 87865812?
The IUPAC name of CID 87865812 (CID 87865812) is not available.
What is the SMILES notation for CID 87865812?
The canonical SMILES for CID 87865812 is Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].
What is the InChIKey of CID 87865812?
The InChIKey is YEMSQTJJESBALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15.C10H9.2CH3.2ClH.Si.Ti/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-8-6-9-4-2-3-5-10(9)7-8;;;;;;/h2-13H,1H3;2-7H,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87865812?
CID 87865812 has a molecular weight of 563.47 g/mol, XLogP of 9.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87865812 is sourced from PubChem (CID 87865812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).