CID 87917324

C36H30Cl2O4SiZr-4 — CID 87917324

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1coc(-c2cc3c(-c4ccco4)cccc3[cH-]2)c1.c1coc(-c2cc3c(-c4ccco4)cccc3[cH-]2)c1
InChIInChI=1S/2C17H11O2.2CH3.2ClH.Si.Zr/c2*1-4-12-10-13(16-6-2-8-18-16)11-15(12)14(5-1)17-7-3-9-19-17;;;;;;/h2*1-11H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMXSKBSSVXUGFBD-UHFFFAOYSA-N
MW716.85 g/mol
LogP11.52
Rot. Bonds4

About CID 87917324

CID 87917324 (PubChem CID 87917324) has the molecular formula C36H30Cl2O4SiZr-4 and a molecular weight of 716.85 g/mol.

Molecular Properties

Compound NameCID 87917324
PubChem CID87917324
Molecular FormulaC36H30Cl2O4SiZr-4
Molecular Weight716.85 g/mol
Exact Mass714.04
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1coc(-c2cc3c(-c4ccco4)cccc3[cH-]2)c1.c1coc(-c2cc3c(-c4ccco4)cccc3[cH-]2)c1
InChIInChI=1S/2C17H11O2.2CH3.2ClH.Si.Zr/c2*1-4-12-10-13(16-6-2-8-18-16)11-15(12)14(5-1)17-7-3-9-19-17;;;;;;/h2*1-11H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMXSKBSSVXUGFBD-UHFFFAOYSA-N
XLogP11.52
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride
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2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;zirconium
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CID 175871744
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
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CID 87935572
CID 87935572
2-phenanthren-1-ylfuran
CID 142748745
CID 173212650
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Frequently Asked Questions

What is the IUPAC name of CID 87917324?
The IUPAC name of CID 87917324 (CID 87917324) is not available.
What is the SMILES notation for CID 87917324?
The canonical SMILES for CID 87917324 is Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1coc(-c2cc3c(-c4ccco4)cccc3[cH-]2)c1.c1coc(-c2cc3c(-c4ccco4)cccc3[cH-]2)c1.
What is the InChIKey of CID 87917324?
The InChIKey is MXSKBSSVXUGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11O2.2CH3.2ClH.Si.Zr/c2*1-4-12-10-13(16-6-2-8-18-16)11-15(12)14(5-1)17-7-3-9-19-17;;;;;;/h2*1-11H;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87917324?
CID 87917324 has a molecular weight of 716.85 g/mol, XLogP of 11.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87917324 is sourced from PubChem (CID 87917324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).