CID 87934535

C55H65O2Si3 — CID 87934535

IUPAC—
SMILESCC[Si](CC)(CC)Oc1ccc2cccc(C3C=CC=CC4=C3C=C(C)C4[Si](C)C3C(C)=CC4=C3C=CC=CC4c3cccc4ccc(O[Si](CC)(CC)CC)cc34)c2c1
InChIInChI=1S/C55H65O2Si3/c1-10-59(11-2,12-3)56-42-32-30-40-22-20-28-44(50(40)36-42)46-24-16-18-26-48-52(46)34-38(7)54(48)58(9)55-39(8)35-53-47(25-17-19-27-49(53)55)45-29-21-23-41-31-33-43(37-51(41)45)57-60(13-4,14-5)15-6/h16-37,46-47,54-55H,10-15H2,1-9H3
InChIKeyUHZCLMKZDVFXJR-UHFFFAOYSA-N
MW842.38 g/mol
LogP16.26
Rot. Bonds14

About CID 87934535

CID 87934535 (PubChem CID 87934535) has the molecular formula C55H65O2Si3 and a molecular weight of 842.38 g/mol.

Molecular Properties

Compound NameCID 87934535
PubChem CID87934535
Molecular FormulaC55H65O2Si3
Molecular Weight842.38 g/mol
Exact Mass841.43
IUPAC Name—
SMILESCC[Si](CC)(CC)Oc1ccc2cccc(C3C=CC=CC4=C3C=C(C)C4[Si](C)C3C(C)=CC4=C3C=CC=CC4c3cccc4ccc(O[Si](CC)(CC)CC)cc34)c2c1
InChIInChI=1S/C55H65O2Si3/c1-10-59(11-2,12-3)56-42-32-30-40-22-20-28-44(50(40)36-42)46-24-16-18-26-48-52(46)34-38(7)54(48)58(9)55-39(8)35-53-47(25-17-19-27-49(53)55)45-29-21-23-41-31-33-43(37-51(41)45)57-60(13-4,14-5)15-6/h16-37,46-47,54-55H,10-15H2,1-9H3
InChIKeyUHZCLMKZDVFXJR-UHFFFAOYSA-N
XLogP16.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.38
LogP ≤ 516.26
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 87934535?
The IUPAC name of CID 87934535 (CID 87934535) is not available.
What is the SMILES notation for CID 87934535?
The canonical SMILES for CID 87934535 is CC[Si](CC)(CC)Oc1ccc2cccc(C3C=CC=CC4=C3C=C(C)C4[Si](C)C3C(C)=CC4=C3C=CC=CC4c3cccc4ccc(O[Si](CC)(CC)CC)cc34)c2c1.
What is the InChIKey of CID 87934535?
The InChIKey is UHZCLMKZDVFXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65O2Si3/c1-10-59(11-2,12-3)56-42-32-30-40-22-20-28-44(50(40)36-42)46-24-16-18-26-48-52(46)34-38(7)54(48)58(9)55-39(8)35-53-47(25-17-19-27-49(53)55)45-29-21-23-41-31-33-43(37-51(41)45)57-60(13-4,14-5)15-6/h16-37,46-47,54-55H,10-15H2,1-9H3.
What are the key properties of CID 87934535?
CID 87934535 has a molecular weight of 842.38 g/mol, XLogP of 16.26, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87934535 is sourced from PubChem (CID 87934535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).