CID 172798514

C35H42Cl2SiZr — CID 172798514

IUPAC—
SMILESC[SiH2].Cl.Cl.[CH2-]CCCCCCC.[Zr+3].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.C8H17.CH5Si.2ClH.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-8-6-4-2;1-2;;;/h2*1-9H;1,3-8H2,2H3;2H2,1H3;2*1H;/q3*-1;;;;+3
InChIKeyLZDSRDJUVBGJAR-UHFFFAOYSA-N
MW652.94 g/mol
LogP11.11
Rot. Bonds5

About CID 172798514

CID 172798514 (PubChem CID 172798514) has the molecular formula C35H42Cl2SiZr and a molecular weight of 652.94 g/mol.

Molecular Properties

Compound NameCID 172798514
PubChem CID172798514
Molecular FormulaC35H42Cl2SiZr
Molecular Weight652.94 g/mol
Exact Mass650.15
IUPAC Name—
SMILESC[SiH2].Cl.Cl.[CH2-]CCCCCCC.[Zr+3].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.C8H17.CH5Si.2ClH.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-8-6-4-2;1-2;;;/h2*1-9H;1,3-8H2,2H3;2H2,1H3;2*1H;/q3*-1;;;;+3
InChIKeyLZDSRDJUVBGJAR-UHFFFAOYSA-N
XLogP11.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.94
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 172798514?
The IUPAC name of CID 172798514 (CID 172798514) is not available.
What is the SMILES notation for CID 172798514?
The canonical SMILES for CID 172798514 is C[SiH2].Cl.Cl.[CH2-]CCCCCCC.[Zr+3].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 172798514?
The InChIKey is LZDSRDJUVBGJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9.C8H17.CH5Si.2ClH.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-8-6-4-2;1-2;;;/h2*1-9H;1,3-8H2,2H3;2H2,1H3;2*1H;/q3*-1;;;;+3.
What are the key properties of CID 172798514?
CID 172798514 has a molecular weight of 652.94 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172798514 is sourced from PubChem (CID 172798514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).