CID 87508406

C48H62Cl2SiZr-4 — CID 87508406

IUPAC—
SMILESCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C23H27.2CH3.2ClH.Si.Zr/c2*1-5-6-8-17-15-19-9-7-10-21(22(19)16-17)18-11-13-20(14-12-18)23(2,3)4;;;;;;/h2*7,9-16H,5-6,8H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNQWDULWUOKRKJB-UHFFFAOYSA-N
MW829.24 g/mol
LogP15.09
Rot. Bonds8

About CID 87508406

CID 87508406 (PubChem CID 87508406) has the molecular formula C48H62Cl2SiZr-4 and a molecular weight of 829.24 g/mol.

Molecular Properties

Compound NameCID 87508406
PubChem CID87508406
Molecular FormulaC48H62Cl2SiZr-4
Molecular Weight829.24 g/mol
Exact Mass826.31
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C23H27.2CH3.2ClH.Si.Zr/c2*1-5-6-8-17-15-19-9-7-10-21(22(19)16-17)18-11-13-20(14-12-18)23(2,3)4;;;;;;/h2*7,9-16H,5-6,8H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNQWDULWUOKRKJB-UHFFFAOYSA-N
XLogP15.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.24
LogP ≤ 515.09
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 152758320
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CID 87935572
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
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bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
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Frequently Asked Questions

What is the IUPAC name of CID 87508406?
The IUPAC name of CID 87508406 (CID 87508406) is not available.
What is the SMILES notation for CID 87508406?
The canonical SMILES for CID 87508406 is CCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87508406?
The InChIKey is NQWDULWUOKRKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27.2CH3.2ClH.Si.Zr/c2*1-5-6-8-17-15-19-9-7-10-21(22(19)16-17)18-11-13-20(14-12-18)23(2,3)4;;;;;;/h2*7,9-16H,5-6,8H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87508406?
CID 87508406 has a molecular weight of 829.24 g/mol, XLogP of 15.09, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87508406 is sourced from PubChem (CID 87508406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).