CID 173190048

C42H48SiZr — CID 173190048

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C)cccc2[cH-]1.C[Si]C.[Zr+2]
InChIInChI=1S/2C20H21.C2H6Si.Zr/c2*1-3-4-9-16-13-17-10-7-12-19(20(17)14-16)18-11-6-5-8-15(18)2;1-3-2;/h2*5-8,10-14H,3-4,9H2,1-2H3;1-2H3;/q2*-1;;+2
InChIKeySPRMISRTYTYSSJ-UHFFFAOYSA-N
MW672.16 g/mol
LogP12.54
Rot. Bonds8

About CID 173190048

CID 173190048 (PubChem CID 173190048) has the molecular formula C42H48SiZr and a molecular weight of 672.16 g/mol.

Molecular Properties

Compound NameCID 173190048
PubChem CID173190048
Molecular FormulaC42H48SiZr
Molecular Weight672.16 g/mol
Exact Mass670.26
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C)cccc2[cH-]1.C[Si]C.[Zr+2]
InChIInChI=1S/2C20H21.C2H6Si.Zr/c2*1-3-4-9-16-13-17-10-7-12-19(20(17)14-16)18-11-6-5-8-15(18)2;1-3-2;/h2*5-8,10-14H,3-4,9H2,1-2H3;1-2H3;/q2*-1;;+2
InChIKeySPRMISRTYTYSSJ-UHFFFAOYSA-N
XLogP12.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 512.54
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

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CID 173189989
CID 173192644
CID 173192644
CID 173190042
CID 173190042
CID 173192486
CID 173192486
CID 87607690
CID 87607690
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-(2-methylphenyl)-1H-inden-1-ide);dichloride
CID 173142082
CID 173063837
CID 173063837
CID 173190065
CID 173190065
bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083
bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
CID 87965673
CID 173190224
CID 173190224
CID 173190173
CID 173190173

Frequently Asked Questions

What is the IUPAC name of CID 173190048?
The IUPAC name of CID 173190048 (CID 173190048) is not available.
What is the SMILES notation for CID 173190048?
The canonical SMILES for CID 173190048 is CCCCc1cc2c(-c3ccccc3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C)cccc2[cH-]1.C[Si]C.[Zr+2].
What is the InChIKey of CID 173190048?
The InChIKey is SPRMISRTYTYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21.C2H6Si.Zr/c2*1-3-4-9-16-13-17-10-7-12-19(20(17)14-16)18-11-6-5-8-15(18)2;1-3-2;/h2*5-8,10-14H,3-4,9H2,1-2H3;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173190048?
CID 173190048 has a molecular weight of 672.16 g/mol, XLogP of 12.54, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190048 is sourced from PubChem (CID 173190048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).