CID 173314100

C45H45Cl2SiZr — CID 173314100

IUPAC—
SMILESCC.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[Si].[Zr+3]
InChIInChI=1S/2C21H17.C2H6.CH3.2ClH.Si.Zr/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-2;;;;;/h2*3-14H,2H2,1H3;1-2H3;1H3;2*1H;;/q2*-1;;-1;;;;+3
InChIKeySUHOLMZDRDDFLW-UHFFFAOYSA-N
MW776.07 g/mol
LogP13.82
Rot. Bonds4

About CID 173314100

CID 173314100 (PubChem CID 173314100) has the molecular formula C45H45Cl2SiZr and a molecular weight of 776.07 g/mol.

Molecular Properties

Compound NameCID 173314100
PubChem CID173314100
Molecular FormulaC45H45Cl2SiZr
Molecular Weight776.07 g/mol
Exact Mass773.17
IUPAC Name—
SMILESCC.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[Si].[Zr+3]
InChIInChI=1S/2C21H17.C2H6.CH3.2ClH.Si.Zr/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-2;;;;;/h2*3-14H,2H2,1H3;1-2H3;1H3;2*1H;;/q2*-1;;-1;;;;+3
InChIKeySUHOLMZDRDDFLW-UHFFFAOYSA-N
XLogP13.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.07
LogP ≤ 513.82
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'}

Analyze CID 173314100 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173314388
CID 173314388
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
CID 18628506
dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
CID 87865793
CID 87522045
CID 87522045
CID 87865734
CID 87865734
CID 87865771
CID 87865771
bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride
CID 87960958
CID 173312536
CID 173312536
ethane;bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);phenylmethylidenesilane;titanium(4+)
CID 151466825
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
CID 140577424
CID 87823190
CID 87823190

Frequently Asked Questions

What is the IUPAC name of CID 173314100?
The IUPAC name of CID 173314100 (CID 173314100) is not available.
What is the SMILES notation for CID 173314100?
The canonical SMILES for CID 173314100 is CC.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[Si].[Zr+3].
What is the InChIKey of CID 173314100?
The InChIKey is SUHOLMZDRDDFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17.C2H6.CH3.2ClH.Si.Zr/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-2;;;;;/h2*3-14H,2H2,1H3;1-2H3;1H3;2*1H;;/q2*-1;;-1;;;;+3.
What are the key properties of CID 173314100?
CID 173314100 has a molecular weight of 776.07 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173314100 is sourced from PubChem (CID 173314100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).