CID 175173250

C31H40Cl2SiZr — CID 175173250

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C20H21.C9H13.C2H6Si.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h5-13H,1-4H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKPOUXLQCNRTGKV-UHFFFAOYSA-L
MW602.88 g/mol
LogP3.35
Rot. Bonds1

About CID 175173250

CID 175173250 (PubChem CID 175173250) has the molecular formula C31H40Cl2SiZr and a molecular weight of 602.88 g/mol.

Molecular Properties

Compound NameCID 175173250
PubChem CID175173250
Molecular FormulaC31H40Cl2SiZr
Molecular Weight602.88 g/mol
Exact Mass600.13
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C20H21.C9H13.C2H6Si.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h5-13H,1-4H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKPOUXLQCNRTGKV-UHFFFAOYSA-L
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.88
LogP ≤ 53.35
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

dimethylsilylidenezirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;bis(2-methylpropan-2-olate);1,2,3,5-tetramethylcyclopenta-1,3-diene
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bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
CID 173212904
Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride
CID 86724413
CID 173098186
CID 173098186
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 158605448
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 157218925
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 154511524
CID 173133721
CID 173133721
CID 173175646
CID 173175646

Frequently Asked Questions

What is the IUPAC name of CID 175173250?
The IUPAC name of CID 175173250 (CID 175173250) is not available.
What is the SMILES notation for CID 175173250?
The canonical SMILES for CID 175173250 is CC1=[C-]C(C)C(C)=C1C.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 175173250?
The InChIKey is KPOUXLQCNRTGKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.C9H13.C2H6Si.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h5-13H,1-4H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 175173250?
CID 175173250 has a molecular weight of 602.88 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175173250 is sourced from PubChem (CID 175173250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).