CID 173161432

C42H36Cl2SiZr-4 — CID 173161432

IUPAC—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si].[Zr+2]
InChIInChI=1S/2C20H15.2CH3.2ClH.Si.Zr/c2*1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h2*2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyPZIYEDMAOWLNOB-UHFFFAOYSA-L
MW730.97 g/mol
LogP5.90
Rot. Bonds2

About CID 173161432

CID 173161432 (PubChem CID 173161432) has the molecular formula C42H36Cl2SiZr-4 and a molecular weight of 730.97 g/mol.

Molecular Properties

Compound NameCID 173161432
PubChem CID173161432
Molecular FormulaC42H36Cl2SiZr-4
Molecular Weight730.97 g/mol
Exact Mass728.10
IUPAC Name—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si].[Zr+2]
InChIInChI=1S/2C20H15.2CH3.2ClH.Si.Zr/c2*1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h2*2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyPZIYEDMAOWLNOB-UHFFFAOYSA-L
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 55.90
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 159922030
CID 159922030
carbanide;methanidyl(dimethyl)silane;bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);zirconium(4+)
CID 151603512
CID 173197869
CID 173197869
CID 173314324
CID 173314324
CID 87865812
CID 87865812
CID 173168918
CID 173168918
CID 87522045
CID 87522045
CID 87865792
CID 87865792
2-methyl-4-(2-methylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162036346
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
CID 18628506
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 173019928
CID 173019928

Frequently Asked Questions

What is the IUPAC name of CID 173161432?
The IUPAC name of CID 173161432 (CID 173161432) is not available.
What is the SMILES notation for CID 173161432?
The canonical SMILES for CID 173161432 is Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si].[Zr+2].
What is the InChIKey of CID 173161432?
The InChIKey is PZIYEDMAOWLNOB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H15.2CH3.2ClH.Si.Zr/c2*1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h2*2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2.
What are the key properties of CID 173161432?
CID 173161432 has a molecular weight of 730.97 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173161432 is sourced from PubChem (CID 173161432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).