CID 172827206

C39H42O2SiZr — CID 172827206

IUPAC—
SMILESCCO.CCO.[C-]1=CC=CC1.[Zr+3].c1ccc([SiH]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H11Si.2C9H7.C5H5.2C2H6O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;2*1-2-3;/h1-10,13H;2*1-7H;1-3H,4H2;2*3H,2H2,1H3;/q;3*-1;;;+3
InChIKeyJXEPSRSFGKCARR-UHFFFAOYSA-N
MW662.07 g/mol
LogP7.49
Rot. Bonds2

About CID 172827206

CID 172827206 (PubChem CID 172827206) has the molecular formula C39H42O2SiZr and a molecular weight of 662.07 g/mol.

Molecular Properties

Compound NameCID 172827206
PubChem CID172827206
Molecular FormulaC39H42O2SiZr
Molecular Weight662.07 g/mol
Exact Mass660.20
IUPAC Name—
SMILESCCO.CCO.[C-]1=CC=CC1.[Zr+3].c1ccc([SiH]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H11Si.2C9H7.C5H5.2C2H6O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;2*1-2-3;/h1-10,13H;2*1-7H;1-3H,4H2;2*3H,2H2,1H3;/q;3*-1;;;+3
InChIKeyJXEPSRSFGKCARR-UHFFFAOYSA-N
XLogP7.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.07
LogP ≤ 57.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of CID 172827206?
The IUPAC name of CID 172827206 (CID 172827206) is not available.
What is the SMILES notation for CID 172827206?
The canonical SMILES for CID 172827206 is CCO.CCO.[C-]1=CC=CC1.[Zr+3].c1ccc([SiH]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 172827206?
The InChIKey is JXEPSRSFGKCARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Si.2C9H7.C5H5.2C2H6O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;2*1-2-3;/h1-10,13H;2*1-7H;1-3H,4H2;2*3H,2H2,1H3;/q;3*-1;;;+3.
What are the key properties of CID 172827206?
CID 172827206 has a molecular weight of 662.07 g/mol, XLogP of 7.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172827206 is sourced from PubChem (CID 172827206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).