CID 174563378

C29H30BrO3Si — CID 174563378

IUPAC—
SMILESCCOC(=O)CC1(O[Si])c2cc(Br)c(C(C)(C)C)cc2CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30BrO3Si/c1-5-32-26(31)19-29(33-34)23-17-25(30)24(27(2,3)4)16-20(23)18-28(29,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17H,5,18-19H2,1-4H3
InChIKeyGDGMALDDNWJILD-UHFFFAOYSA-N
MW534.55 g/mol
LogP6.54
Rot. Bonds6

About CID 174563378

CID 174563378 (PubChem CID 174563378) has the molecular formula C29H30BrO3Si and a molecular weight of 534.55 g/mol.

Molecular Properties

Compound NameCID 174563378
PubChem CID174563378
Molecular FormulaC29H30BrO3Si
Molecular Weight534.55 g/mol
Exact Mass533.11
IUPAC Name—
SMILESCCOC(=O)CC1(O[Si])c2cc(Br)c(C(C)(C)C)cc2CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30BrO3Si/c1-5-32-26(31)19-29(33-34)23-17-25(30)24(27(2,3)4)16-20(23)18-28(29,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17H,5,18-19H2,1-4H3
InChIKeyGDGMALDDNWJILD-UHFFFAOYSA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174563378?
The IUPAC name of CID 174563378 (CID 174563378) is not available.
What is the SMILES notation for CID 174563378?
The canonical SMILES for CID 174563378 is CCOC(=O)CC1(O[Si])c2cc(Br)c(C(C)(C)C)cc2CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 174563378?
The InChIKey is GDGMALDDNWJILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrO3Si/c1-5-32-26(31)19-29(33-34)23-17-25(30)24(27(2,3)4)16-20(23)18-28(29,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17H,5,18-19H2,1-4H3.
What are the key properties of CID 174563378?
CID 174563378 has a molecular weight of 534.55 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174563378 is sourced from PubChem (CID 174563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).