CID 87142040

C66H58Cl2SiZr-4 — CID 87142040

IUPAC—
SMILESCCCc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CCCc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C32H25.2CH3.2ClH.Si.Zr/c2*1-2-9-22-20-31-29(27-16-7-12-23-10-3-5-14-25(23)27)18-19-30(32(31)21-22)28-17-8-13-24-11-4-6-15-26(24)28;;;;;;/h2*3-8,10-21H,2,9H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQOZAQYYQWNYTIJ-UHFFFAOYSA-N
MW1041.41 g/mol
LogP19.66
Rot. Bonds8

About CID 87142040

CID 87142040 (PubChem CID 87142040) has the molecular formula C66H58Cl2SiZr-4 and a molecular weight of 1041.41 g/mol.

Molecular Properties

Compound NameCID 87142040
PubChem CID87142040
Molecular FormulaC66H58Cl2SiZr-4
Molecular Weight1041.41 g/mol
Exact Mass1038.28
IUPAC Name—
SMILESCCCc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CCCc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C32H25.2CH3.2ClH.Si.Zr/c2*1-2-9-22-20-31-29(27-16-7-12-23-10-3-5-14-25(23)27)18-19-30(32(31)21-22)28-17-8-13-24-11-4-6-15-26(24)28;;;;;;/h2*3-8,10-21H,2,9H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQOZAQYYQWNYTIJ-UHFFFAOYSA-N
XLogP19.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.41
LogP ≤ 519.66
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 140555225
methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
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CID 87398746
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CID 173016480
CID 173016480
CID 87522045
CID 87522045
CID 173190065
CID 173190065
CID 173016468
CID 173016468
CID 87381333
CID 87381333
dimethylsilylidenezirconium(2+);bis(1-[7-naphthalen-1-yl-2-(2-phenylbutyl)-1H-inden-1-id-4-yl]naphthalene);dichloride
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CID 87188940
CID 87188940

Frequently Asked Questions

What is the IUPAC name of CID 87142040?
The IUPAC name of CID 87142040 (CID 87142040) is not available.
What is the SMILES notation for CID 87142040?
The canonical SMILES for CID 87142040 is CCCc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CCCc1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87142040?
The InChIKey is QOZAQYYQWNYTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H25.2CH3.2ClH.Si.Zr/c2*1-2-9-22-20-31-29(27-16-7-12-23-10-3-5-14-25(23)27)18-19-30(32(31)21-22)28-17-8-13-24-11-4-6-15-26(24)28;;;;;;/h2*3-8,10-21H,2,9H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87142040?
CID 87142040 has a molecular weight of 1041.41 g/mol, XLogP of 19.66, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87142040 is sourced from PubChem (CID 87142040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).