CID 173338119

C46H56Cl2SiZr — CID 173338119

IUPAC—
SMILESCCCCc1[cH-]c2ccccc2c1CCCC.CCCCc1[cH-]c2ccccc2c1CCCC.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/2C17H23.C12H10Si.2ClH.Zr/c2*1-3-5-9-14-13-15-10-7-8-12-17(15)16(14)11-6-4-2;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h2*7-8,10,12-13H,3-6,9,11H2,1-2H3;1-10H;2*1H;/q2*-1;;;;+4/p-2
InChIKeySRMAEBLTMXWGJN-UHFFFAOYSA-L
MW799.17 g/mol
LogP13.21
Rot. Bonds14

About CID 173338119

CID 173338119 (PubChem CID 173338119) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173338119
PubChem CID173338119
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCCCCc1[cH-]c2ccccc2c1CCCC.CCCCc1[cH-]c2ccccc2c1CCCC.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/2C17H23.C12H10Si.2ClH.Zr/c2*1-3-5-9-14-13-15-10-7-8-12-17(15)16(14)11-6-4-2;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h2*7-8,10,12-13H,3-6,9,11H2,1-2H3;1-10H;2*1H;/q2*-1;;;;+4/p-2
InChIKeySRMAEBLTMXWGJN-UHFFFAOYSA-L
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 513.21
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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Frequently Asked Questions

What is the IUPAC name of CID 173338119?
The IUPAC name of CID 173338119 (CID 173338119) is not available.
What is the SMILES notation for CID 173338119?
The canonical SMILES for CID 173338119 is CCCCc1[cH-]c2ccccc2c1CCCC.CCCCc1[cH-]c2ccccc2c1CCCC.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.
What is the InChIKey of CID 173338119?
The InChIKey is SRMAEBLTMXWGJN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H23.C12H10Si.2ClH.Zr/c2*1-3-5-9-14-13-15-10-7-8-12-17(15)16(14)11-6-4-2;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h2*7-8,10,12-13H,3-6,9,11H2,1-2H3;1-10H;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173338119?
CID 173338119 has a molecular weight of 799.17 g/mol, XLogP of 13.21, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173338119 is sourced from PubChem (CID 173338119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).