CID 175335665

C40H30Cl2O2SiZr — CID 175335665

IUPAC—
SMILESC1=C(c2ccco2)C(C[Si]CC2C(c3ccco3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21.Cl[Zr]Cl
InChIInChI=1S/C40H30O2Si.2ClH.Zr/c1-3-11-27(12-4-1)29-15-7-17-31-33(29)23-35(39-19-9-21-41-39)37(31)25-43-26-38-32-18-8-16-30(28-13-5-2-6-14-28)34(32)24-36(38)40-20-10-22-42-40;;;/h1-24,37-38H,25-26H2;2*1H;/q;;;+2/p-2
InChIKeyDQUKNFBRFLKZLN-UHFFFAOYSA-L
MW732.89 g/mol
LogP12.10
Rot. Bonds8

About CID 175335665

CID 175335665 (PubChem CID 175335665) has the molecular formula C40H30Cl2O2SiZr and a molecular weight of 732.89 g/mol.

Molecular Properties

Compound NameCID 175335665
PubChem CID175335665
Molecular FormulaC40H30Cl2O2SiZr
Molecular Weight732.89 g/mol
Exact Mass730.04
IUPAC Name—
SMILESC1=C(c2ccco2)C(C[Si]CC2C(c3ccco3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21.Cl[Zr]Cl
InChIInChI=1S/C40H30O2Si.2ClH.Zr/c1-3-11-27(12-4-1)29-15-7-17-31-33(29)23-35(39-19-9-21-41-39)37(31)25-43-26-38-32-18-8-16-30(28-13-5-2-6-14-28)34(32)24-36(38)40-20-10-22-42-40;;;/h1-24,37-38H,25-26H2;2*1H;/q;;;+2/p-2
InChIKeyDQUKNFBRFLKZLN-UHFFFAOYSA-L
XLogP12.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.89
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175335665?
The IUPAC name of CID 175335665 (CID 175335665) is not available.
What is the SMILES notation for CID 175335665?
The canonical SMILES for CID 175335665 is C1=C(c2ccco2)C(C[Si]CC2C(c3ccco3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21.Cl[Zr]Cl.
What is the InChIKey of CID 175335665?
The InChIKey is DQUKNFBRFLKZLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H30O2Si.2ClH.Zr/c1-3-11-27(12-4-1)29-15-7-17-31-33(29)23-35(39-19-9-21-41-39)37(31)25-43-26-38-32-18-8-16-30(28-13-5-2-6-14-28)34(32)24-36(38)40-20-10-22-42-40;;;/h1-24,37-38H,25-26H2;2*1H;/q;;;+2/p-2.
What are the key properties of CID 175335665?
CID 175335665 has a molecular weight of 732.89 g/mol, XLogP of 12.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335665 is sourced from PubChem (CID 175335665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).