CID 173314388

C46H47Cl2SiZr — CID 173314388

IUPAC—
SMILESCC.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH2-]C.[Si].[Zr+3]
InChIInChI=1S/2C21H17.C2H6.C2H5.2ClH.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;2*1-2;;;;/h2*3-14H,2H2,1H3;1-2H3;1H2,2H3;2*1H;;/q2*-1;;-1;;;;+3
InChIKeyCOZLZEUBKSZJLX-UHFFFAOYSA-N
MW790.10 g/mol
LogP14.21
Rot. Bonds4

About CID 173314388

CID 173314388 (PubChem CID 173314388) has the molecular formula C46H47Cl2SiZr and a molecular weight of 790.10 g/mol.

Molecular Properties

Compound NameCID 173314388
PubChem CID173314388
Molecular FormulaC46H47Cl2SiZr
Molecular Weight790.10 g/mol
Exact Mass787.19
IUPAC Name—
SMILESCC.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH2-]C.[Si].[Zr+3]
InChIInChI=1S/2C21H17.C2H6.C2H5.2ClH.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;2*1-2;;;;/h2*3-14H,2H2,1H3;1-2H3;1H2,2H3;2*1H;;/q2*-1;;-1;;;;+3
InChIKeyCOZLZEUBKSZJLX-UHFFFAOYSA-N
XLogP14.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.10
LogP ≤ 514.21
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 173314100
CID 173314100
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
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dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
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ethane;bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);phenylmethylidenesilane;titanium(4+)
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CID 87522045
CID 87522045
CID 87865734
CID 87865734
bis(9-(2-ethyl-1H-inden-1-id-4-yl)anthracene);hafnium(4+);propane;dihydrochloride
CID 87960958
CID 87865771
CID 87865771
CID 173312536
CID 173312536
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
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664

Frequently Asked Questions

What is the IUPAC name of CID 173314388?
The IUPAC name of CID 173314388 (CID 173314388) is not available.
What is the SMILES notation for CID 173314388?
The canonical SMILES for CID 173314388 is CC.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH2-]C.[Si].[Zr+3].
What is the InChIKey of CID 173314388?
The InChIKey is COZLZEUBKSZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17.C2H6.C2H5.2ClH.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;2*1-2;;;;/h2*3-14H,2H2,1H3;1-2H3;1H2,2H3;2*1H;;/q2*-1;;-1;;;;+3.
What are the key properties of CID 173314388?
CID 173314388 has a molecular weight of 790.10 g/mol, XLogP of 14.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173314388 is sourced from PubChem (CID 173314388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).