CID 140555239

C62H56SiZr-4 — CID 140555239

IUPAC—
SMILESCc1ccc(-c2ccc(-c3ccc(C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C30H25.2CH3.Si.Zr/c2*1-21-8-12-25(13-9-21)27-16-17-28(26-14-10-22(2)11-15-26)30-20-24(19-29(27)30)18-23-6-4-3-5-7-23;;;;/h2*3-17,19-20H,18H2,1-2H3;2*1H3;;/q4*-1;;
InChIKeyVUETWYHANBQYCU-UHFFFAOYSA-N
MW920.44 g/mol
LogP16.72
Rot. Bonds8

About CID 140555239

CID 140555239 (PubChem CID 140555239) has the molecular formula C62H56SiZr-4 and a molecular weight of 920.44 g/mol.

Molecular Properties

Compound NameCID 140555239
PubChem CID140555239
Molecular FormulaC62H56SiZr-4
Molecular Weight920.44 g/mol
Exact Mass918.32
IUPAC Name—
SMILESCc1ccc(-c2ccc(-c3ccc(C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C30H25.2CH3.Si.Zr/c2*1-21-8-12-25(13-9-21)27-16-17-28(26-14-10-22(2)11-15-26)30-20-24(19-29(27)30)18-23-6-4-3-5-7-23;;;;/h2*3-17,19-20H,18H2,1-2H3;2*1H3;;/q4*-1;;
InChIKeyVUETWYHANBQYCU-UHFFFAOYSA-N
XLogP16.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.44
LogP ≤ 516.72
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 87142271
CID 87142271
CID 87142215
CID 87142215
CID 87188427
CID 87188427
dimethylsilylidenezirconium(2+);bis(4,7-diphenyl-2-(2-phenylethyl)-1H-inden-1-ide);dichloride
CID 159723067
CID 87142246
CID 87142246
bis(4,7-bis(4-methylphenyl)-2-(2-phenylpropyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160700012
CID 173016480
CID 173016480
CID 140555306
CID 140555306
bis(4,7-bis(4-methylphenyl)-2-propyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 159373128
CID 87188940
CID 87188940
CID 87142176
CID 87142176
CID 87935572
CID 87935572

Frequently Asked Questions

What is the IUPAC name of CID 140555239?
The IUPAC name of CID 140555239 (CID 140555239) is not available.
What is the SMILES notation for CID 140555239?
The canonical SMILES for CID 140555239 is Cc1ccc(-c2ccc(-c3ccc(C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140555239?
The InChIKey is VUETWYHANBQYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H25.2CH3.Si.Zr/c2*1-21-8-12-25(13-9-21)27-16-17-28(26-14-10-22(2)11-15-26)30-20-24(19-29(27)30)18-23-6-4-3-5-7-23;;;;/h2*3-17,19-20H,18H2,1-2H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140555239?
CID 140555239 has a molecular weight of 920.44 g/mol, XLogP of 16.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140555239 is sourced from PubChem (CID 140555239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).