CID 173068228

C54H72Cl2Si3Zr — CID 173068228

IUPAC—
SMILESCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCC1.CCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H33Si.C2H6Si.2ClH.Zr/c2*1-5-26(15-6-7-16-26)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
InChIKeyMJQRXEYRRXQHCV-UHFFFAOYSA-L
MW967.56 g/mol
LogP16.73
Rot. Bonds10

About CID 173068228

CID 173068228 (PubChem CID 173068228) has the molecular formula C54H72Cl2Si3Zr and a molecular weight of 967.56 g/mol.

Molecular Properties

Compound NameCID 173068228
PubChem CID173068228
Molecular FormulaC54H72Cl2Si3Zr
Molecular Weight967.56 g/mol
Exact Mass964.34
IUPAC Name—
SMILESCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCC1.CCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H33Si.C2H6Si.2ClH.Zr/c2*1-5-26(15-6-7-16-26)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
InChIKeyMJQRXEYRRXQHCV-UHFFFAOYSA-L
XLogP16.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
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

CID 173068302
CID 173068302
CID 173068527
CID 173068527
CID 173068361
CID 173068361
CID 173068360
CID 173068360
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-propylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 157338860
CID 87381225
CID 87381225
CID 173088651
CID 173088651
CID 173088370
CID 173088370
CID 87381374
CID 87381374
CID 173068473
CID 173068473
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662

Frequently Asked Questions

What is the IUPAC name of CID 173068228?
The IUPAC name of CID 173068228 (CID 173068228) is not available.
What is the SMILES notation for CID 173068228?
The canonical SMILES for CID 173068228 is CCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCC1.CCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCC1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173068228?
The InChIKey is MJQRXEYRRXQHCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H33Si.C2H6Si.2ClH.Zr/c2*1-5-26(15-6-7-16-26)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 173068228?
CID 173068228 has a molecular weight of 967.56 g/mol, XLogP of 16.73, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068228 is sourced from PubChem (CID 173068228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).