CID 173314427

C33H47Cl2SiZr — CID 173314427

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCCCCC.C[Si].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H25.C6H14.C5H5.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;1-3-5-6-4-2;1-2-4-5-3-1;1-2;;;/h7-13H,1-6H3;3-6H2,1-2H3;1-3H,4H2;1H3;2*1H;/q-1;;-1;;;;+4/p-2
InChIKeyFYGWSTVFARMPCC-UHFFFAOYSA-L
MW633.96 g/mol
LogP4.41
Rot. Bonds3

About CID 173314427

CID 173314427 (PubChem CID 173314427) has the molecular formula C33H47Cl2SiZr and a molecular weight of 633.96 g/mol.

Molecular Properties

Compound NameCID 173314427
PubChem CID173314427
Molecular FormulaC33H47Cl2SiZr
Molecular Weight633.96 g/mol
Exact Mass631.19
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCCCCC.C[Si].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H25.C6H14.C5H5.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;1-3-5-6-4-2;1-2-4-5-3-1;1-2;;;/h7-13H,1-6H3;3-6H2,1-2H3;1-3H,4H2;1H3;2*1H;/q-1;;-1;;;;+4/p-2
InChIKeyFYGWSTVFARMPCC-UHFFFAOYSA-L
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.96
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 173314350
CID 173314350
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
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;diphenylsilylidenezirconium(2+);dihydrochloride
CID 87161290
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
CID 87161675
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;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 87161565
cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87146705
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
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198

Frequently Asked Questions

What is the IUPAC name of CID 173314427?
The IUPAC name of CID 173314427 (CID 173314427) is not available.
What is the SMILES notation for CID 173314427?
The canonical SMILES for CID 173314427 is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCCCCC.C[Si].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173314427?
The InChIKey is FYGWSTVFARMPCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C6H14.C5H5.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;1-3-5-6-4-2;1-2-4-5-3-1;1-2;;;/h7-13H,1-6H3;3-6H2,1-2H3;1-3H,4H2;1H3;2*1H;/q-1;;-1;;;;+4/p-2.
What are the key properties of CID 173314427?
CID 173314427 has a molecular weight of 633.96 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173314427 is sourced from PubChem (CID 173314427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).