CID 173068527

C54H72Cl2Si3Zr — CID 173068527

IUPAC—
SMILESCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.CC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H33Si.C2H6Si.2ClH.Zr/c2*1-26(15-6-5-7-16-26)19-20-17-22-9-8-10-24(25(22)18-20)21-11-13-23(14-12-21)27(2,3)4;1-3-2;;;/h2*8-14,17-18H,5-7,15-16,19H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJDGRNLZARBPXHW-UHFFFAOYSA-L
MW967.56 g/mol
LogP16.73
Rot. Bonds8

About CID 173068527

CID 173068527 (PubChem CID 173068527) has the molecular formula C54H72Cl2Si3Zr and a molecular weight of 967.56 g/mol.

Molecular Properties

Compound NameCID 173068527
PubChem CID173068527
Molecular FormulaC54H72Cl2Si3Zr
Molecular Weight967.56 g/mol
Exact Mass964.34
IUPAC Name—
SMILESCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.CC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H33Si.C2H6Si.2ClH.Zr/c2*1-26(15-6-5-7-16-26)19-20-17-22-9-8-10-24(25(22)18-20)21-11-13-23(14-12-21)27(2,3)4;1-3-2;;;/h2*8-14,17-18H,5-7,15-16,19H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJDGRNLZARBPXHW-UHFFFAOYSA-L
XLogP16.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.56
LogP ≤ 516.73
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+);bis(trimethyl-[4-[2-[(1-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662
CID 173068228
CID 173068228
CID 173068473
CID 173068473
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
CID 173088651
CID 173088651
4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
CID 89464754
CID 173088370
CID 173088370
CID 173068361
CID 173068361
CID 173068302
CID 173068302
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-propylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 157338860
CID 87381647
CID 87381647
CID 87381225
CID 87381225

Frequently Asked Questions

What is the IUPAC name of CID 173068527?
The IUPAC name of CID 173068527 (CID 173068527) is not available.
What is the SMILES notation for CID 173068527?
The canonical SMILES for CID 173068527 is CC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.CC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173068527?
The InChIKey is JDGRNLZARBPXHW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H33Si.C2H6Si.2ClH.Zr/c2*1-26(15-6-5-7-16-26)19-20-17-22-9-8-10-24(25(22)18-20)21-11-13-23(14-12-21)27(2,3)4;1-3-2;;;/h2*8-14,17-18H,5-7,15-16,19H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173068527?
CID 173068527 has a molecular weight of 967.56 g/mol, XLogP of 16.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068527 is sourced from PubChem (CID 173068527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).