CID 87381225

C58H82Cl2Si3Zr-4 — CID 87381225

IUPAC—
SMILESCCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.CCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C28H37Si.2CH3.2ClH.Si.Zr/c2*1-5-16-28(17-7-6-8-18-28)21-22-19-24-10-9-11-26(27(24)20-22)23-12-14-25(15-13-23)29(2,3)4;;;;;;/h2*9-15,19-20H,5-8,16-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeySRWMQVXPFDXVQS-UHFFFAOYSA-N
MW1025.68 g/mol
LogP17.49
Rot. Bonds12

About CID 87381225

CID 87381225 (PubChem CID 87381225) has the molecular formula C58H82Cl2Si3Zr-4 and a molecular weight of 1025.68 g/mol.

Molecular Properties

Compound NameCID 87381225
PubChem CID87381225
Molecular FormulaC58H82Cl2Si3Zr-4
Molecular Weight1025.68 g/mol
Exact Mass1022.42
IUPAC Name—
SMILESCCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.CCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C28H37Si.2CH3.2ClH.Si.Zr/c2*1-5-16-28(17-7-6-8-18-28)21-22-19-24-10-9-11-26(27(24)20-22)23-12-14-25(15-13-23)29(2,3)4;;;;;;/h2*9-15,19-20H,5-8,16-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeySRWMQVXPFDXVQS-UHFFFAOYSA-N
XLogP17.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.68
LogP ≤ 517.49
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-propylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 157338860
CID 87381374
CID 87381374
CID 87381832
CID 87381832
CID 87381425
CID 87381425
CID 173068228
CID 173068228
CID 173068361
CID 173068361
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
CID 173068527
CID 173068527
CID 87381647
CID 87381647
CID 87381728
CID 87381728
CID 87381627
CID 87381627

Frequently Asked Questions

What is the IUPAC name of CID 87381225?
The IUPAC name of CID 87381225 (CID 87381225) is not available.
What is the SMILES notation for CID 87381225?
The canonical SMILES for CID 87381225 is CCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.CCCC1(Cc2cc3c(-c4ccc([Si](C)(C)C)cc4)cccc3[cH-]2)CCCCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381225?
The InChIKey is SRWMQVXPFDXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H37Si.2CH3.2ClH.Si.Zr/c2*1-5-16-28(17-7-6-8-18-28)21-22-19-24-10-9-11-26(27(24)20-22)23-12-14-25(15-13-23)29(2,3)4;;;;;;/h2*9-15,19-20H,5-8,16-18,21H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381225?
CID 87381225 has a molecular weight of 1025.68 g/mol, XLogP of 17.49, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381225 is sourced from PubChem (CID 87381225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).