CID 87472250

C56H70Cl2SiZr-4 — CID 87472250

IUPAC—
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H29.C3H7.CH3.2ClH.Si.Zr/c2*1-2-4-19-7-9-22(10-8-19)24-6-3-5-23-15-21(16-25(23)24)18-26-13-11-20(17-26)12-14-26;1-3-2;;;;;/h2*3,5-10,15-16,20H,2,4,11-14,17-18H2,1H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyJRSJVPKFMKYSCD-UHFFFAOYSA-N
MW933.39 g/mol
LogP16.74
Rot. Bonds10

About CID 87472250

CID 87472250 (PubChem CID 87472250) has the molecular formula C56H70Cl2SiZr-4 and a molecular weight of 933.39 g/mol.

Molecular Properties

Compound NameCID 87472250
PubChem CID87472250
Molecular FormulaC56H70Cl2SiZr-4
Molecular Weight933.39 g/mol
Exact Mass930.37
IUPAC Name—
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H29.C3H7.CH3.2ClH.Si.Zr/c2*1-2-4-19-7-9-22(10-8-19)24-6-3-5-23-15-21(16-25(23)24)18-26-13-11-20(17-26)12-14-26;1-3-2;;;;;/h2*3,5-10,15-16,20H,2,4,11-14,17-18H2,1H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyJRSJVPKFMKYSCD-UHFFFAOYSA-N
XLogP16.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.39
LogP ≤ 516.74
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 87381225
CID 87381225
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride
CID 157073699
CID 87381374
CID 87381374
CID 173088115
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CID 87381728
CID 87381728

Frequently Asked Questions

What is the IUPAC name of CID 87472250?
The IUPAC name of CID 87472250 (CID 87472250) is not available.
What is the SMILES notation for CID 87472250?
The canonical SMILES for CID 87472250 is CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87472250?
The InChIKey is JRSJVPKFMKYSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29.C3H7.CH3.2ClH.Si.Zr/c2*1-2-4-19-7-9-22(10-8-19)24-6-3-5-23-15-21(16-25(23)24)18-26-13-11-20(17-26)12-14-26;1-3-2;;;;;/h2*3,5-10,15-16,20H,2,4,11-14,17-18H2,1H3;1,3H2,2H3;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87472250?
CID 87472250 has a molecular weight of 933.39 g/mol, XLogP of 16.74, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87472250 is sourced from PubChem (CID 87472250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).