CID 173314350

C29H39Cl2SiZr — CID 173314350

IUPAC—
SMILESCC.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.C[Si].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H25.C5H5.C2H6.CH3Si.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;2*1-2;;;/h7-13H,1-6H3;1-3H,4H2;1-2H3;1H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyWCUAKOCYFDOELY-UHFFFAOYSA-L
MW577.85 g/mol
LogP2.85
Rot. Bonds

About CID 173314350

CID 173314350 (PubChem CID 173314350) has the molecular formula C29H39Cl2SiZr and a molecular weight of 577.85 g/mol.

Molecular Properties

Compound NameCID 173314350
PubChem CID173314350
Molecular FormulaC29H39Cl2SiZr
Molecular Weight577.85 g/mol
Exact Mass575.12
IUPAC Name—
SMILESCC.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.C[Si].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H25.C5H5.C2H6.CH3Si.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;2*1-2;;;/h7-13H,1-6H3;1-3H,4H2;1-2H3;1H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyWCUAKOCYFDOELY-UHFFFAOYSA-L
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.85
LogP ≤ 52.85
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 173314427
CID 173314427
2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87146978
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride
CID 87161290
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 87161565
bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87270827
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
CID 87161675
cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87146705
2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride
CID 87146350
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;siletan-1-ylidenezirconium(2+)
CID 173272690
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87102734

Frequently Asked Questions

What is the IUPAC name of CID 173314350?
The IUPAC name of CID 173314350 (CID 173314350) is not available.
What is the SMILES notation for CID 173314350?
The canonical SMILES for CID 173314350 is CC.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.C[Si].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173314350?
The InChIKey is WCUAKOCYFDOELY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C5H5.C2H6.CH3Si.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;2*1-2;;;/h7-13H,1-6H3;1-3H,4H2;1-2H3;1H3;2*1H;/q2*-1;;;;;+4/p-2.
What are the key properties of CID 173314350?
CID 173314350 has a molecular weight of 577.85 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173314350 is sourced from PubChem (CID 173314350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).