CID 173192486

C42H48Cl2O2SiZr — CID 173192486

IUPAC—
SMILESCCCCc1cc2c(-c3ccc(OC)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(OC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21O.C2H6Si.2ClH.Zr/c2*1-3-4-6-15-13-17-7-5-8-19(20(17)14-15)16-9-11-18(21-2)12-10-16;1-3-2;;;/h2*5,7-14H,3-4,6H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySPMDOIQUCDQMJB-UHFFFAOYSA-L
MW775.06 g/mol
LogP13.32
Rot. Bonds10

About CID 173192486

CID 173192486 (PubChem CID 173192486) has the molecular formula C42H48Cl2O2SiZr and a molecular weight of 775.06 g/mol.

Molecular Properties

Compound NameCID 173192486
PubChem CID173192486
Molecular FormulaC42H48Cl2O2SiZr
Molecular Weight775.06 g/mol
Exact Mass772.18
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccc(OC)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(OC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21O.C2H6Si.2ClH.Zr/c2*1-3-4-6-15-13-17-7-5-8-19(20(17)14-15)16-9-11-18(21-2)12-10-16;1-3-2;;;/h2*5,7-14H,3-4,6H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySPMDOIQUCDQMJB-UHFFFAOYSA-L
XLogP13.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.06
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 173190065
CID 173190065
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Frequently Asked Questions

What is the IUPAC name of CID 173192486?
The IUPAC name of CID 173192486 (CID 173192486) is not available.
What is the SMILES notation for CID 173192486?
The canonical SMILES for CID 173192486 is CCCCc1cc2c(-c3ccc(OC)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(OC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192486?
The InChIKey is SPMDOIQUCDQMJB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21O.C2H6Si.2ClH.Zr/c2*1-3-4-6-15-13-17-7-5-8-19(20(17)14-15)16-9-11-18(21-2)12-10-16;1-3-2;;;/h2*5,7-14H,3-4,6H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192486?
CID 173192486 has a molecular weight of 775.06 g/mol, XLogP of 13.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192486 is sourced from PubChem (CID 173192486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).