CID 159572183

C40H44Cl2SiZr — CID 159572183

IUPAC—
SMILESCCCc1ccc(C)c2[cH-]c(C)cc12.CCCc1ccc(C)c2[cH-]c(C)cc12.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/2C14H17.C12H10Si.2ClH.Zr/c2*1-4-5-12-7-6-11(3)13-8-10(2)9-14(12)13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h2*6-9H,4-5H2,1-3H3;1-10H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUSTCTMCTJDJAOG-UHFFFAOYSA-L
MW715.01 g/mol
LogP10.97
Rot. Bonds6

About CID 159572183

CID 159572183 (PubChem CID 159572183) has the molecular formula C40H44Cl2SiZr and a molecular weight of 715.01 g/mol.

Molecular Properties

Compound NameCID 159572183
PubChem CID159572183
Molecular FormulaC40H44Cl2SiZr
Molecular Weight715.01 g/mol
Exact Mass712.16
IUPAC Name—
SMILESCCCc1ccc(C)c2[cH-]c(C)cc12.CCCc1ccc(C)c2[cH-]c(C)cc12.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/2C14H17.C12H10Si.2ClH.Zr/c2*1-4-5-12-7-6-11(3)13-8-10(2)9-14(12)13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h2*6-9H,4-5H2,1-3H3;1-10H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUSTCTMCTJDJAOG-UHFFFAOYSA-L
XLogP10.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 510.97
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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dimethylsilylidenezirconium(2+);bis(4-hexyl-2,7-dimethyl-1H-inden-1-ide);dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 159572183?
The IUPAC name of CID 159572183 (CID 159572183) is not available.
What is the SMILES notation for CID 159572183?
The canonical SMILES for CID 159572183 is CCCc1ccc(C)c2[cH-]c(C)cc12.CCCc1ccc(C)c2[cH-]c(C)cc12.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.
What is the InChIKey of CID 159572183?
The InChIKey is USTCTMCTJDJAOG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.C12H10Si.2ClH.Zr/c2*1-4-5-12-7-6-11(3)13-8-10(2)9-14(12)13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h2*6-9H,4-5H2,1-3H3;1-10H;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 159572183?
CID 159572183 has a molecular weight of 715.01 g/mol, XLogP of 10.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159572183 is sourced from PubChem (CID 159572183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).