CID 175335674

C42H32Cl2O2Si — CID 175335674

IUPAC—
SMILESCc1ccc(C2=Cc3c(-c4ccc(Cl)cc4)cccc3C2C[Si]CC2C(c3ccc(C)o3)=Cc3c(-c4ccc(Cl)cc4)cccc32)o1
InChIInChI=1S/C42H32Cl2O2Si/c1-25-9-19-41(45-25)37-21-35-31(27-11-15-29(43)16-12-27)5-3-7-33(35)39(37)23-47-24-40-34-8-4-6-32(28-13-17-30(44)18-14-28)36(34)22-38(40)42-20-10-26(2)46-42/h3-22,39-40H,23-24H2,1-2H3
InChIKeyGTABCSSWYSPOQB-UHFFFAOYSA-N
MW667.71 g/mol
LogP12.65
Rot. Bonds8

About CID 175335674

CID 175335674 (PubChem CID 175335674) has the molecular formula C42H32Cl2O2Si and a molecular weight of 667.71 g/mol.

Molecular Properties

Compound NameCID 175335674
PubChem CID175335674
Molecular FormulaC42H32Cl2O2Si
Molecular Weight667.71 g/mol
Exact Mass666.15
IUPAC Name—
SMILESCc1ccc(C2=Cc3c(-c4ccc(Cl)cc4)cccc3C2C[Si]CC2C(c3ccc(C)o3)=Cc3c(-c4ccc(Cl)cc4)cccc32)o1
InChIInChI=1S/C42H32Cl2O2Si/c1-25-9-19-41(45-25)37-21-35-31(27-11-15-29(43)16-12-27)5-3-7-33(35)39(37)23-47-24-40-34-8-4-6-32(28-13-17-30(44)18-14-28)36(34)22-38(40)42-20-10-26(2)46-42/h3-22,39-40H,23-24H2,1-2H3
InChIKeyGTABCSSWYSPOQB-UHFFFAOYSA-N
XLogP12.65
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175335665
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Frequently Asked Questions

What is the IUPAC name of CID 175335674?
The IUPAC name of CID 175335674 (CID 175335674) is not available.
What is the SMILES notation for CID 175335674?
The canonical SMILES for CID 175335674 is Cc1ccc(C2=Cc3c(-c4ccc(Cl)cc4)cccc3C2C[Si]CC2C(c3ccc(C)o3)=Cc3c(-c4ccc(Cl)cc4)cccc32)o1.
What is the InChIKey of CID 175335674?
The InChIKey is GTABCSSWYSPOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32Cl2O2Si/c1-25-9-19-41(45-25)37-21-35-31(27-11-15-29(43)16-12-27)5-3-7-33(35)39(37)23-47-24-40-34-8-4-6-32(28-13-17-30(44)18-14-28)36(34)22-38(40)42-20-10-26(2)46-42/h3-22,39-40H,23-24H2,1-2H3.
What are the key properties of CID 175335674?
CID 175335674 has a molecular weight of 667.71 g/mol, XLogP of 12.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335674 is sourced from PubChem (CID 175335674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).