CID 153110136

C29H39F3N4O4Si- — CID 153110136

IUPAC—
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si-](C)(C)C)n3)cn2)cc1
InChIInChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3/q-1
InChIKeyNQBHMLOLDYLLAS-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.08
Rot. Bonds11

About CID 153110136

CID 153110136 (PubChem CID 153110136) has the molecular formula C29H39F3N4O4Si- and a molecular weight of 592.74 g/mol.

Molecular Properties

Compound NameCID 153110136
PubChem CID153110136
Molecular FormulaC29H39F3N4O4Si-
Molecular Weight592.74 g/mol
Exact Mass592.27
IUPAC Name—
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si-](C)(C)C)n3)cn2)cc1
InChIInChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3/q-1
InChIKeyNQBHMLOLDYLLAS-UHFFFAOYSA-N
XLogP7.08
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153110136?
The IUPAC name of CID 153110136 (CID 153110136) is not available.
What is the SMILES notation for CID 153110136?
The canonical SMILES for CID 153110136 is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si-](C)(C)C)n3)cn2)cc1.
What is the InChIKey of CID 153110136?
The InChIKey is NQBHMLOLDYLLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3/q-1.
What are the key properties of CID 153110136?
CID 153110136 has a molecular weight of 592.74 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153110136 is sourced from PubChem (CID 153110136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).