CID 171074317

C37H44F3N2O6SSi — CID 171074317

IUPAC—
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2c(COCCO[Si](c3ccccc3)c3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)cc2s1
InChIInChI=1S/C37H44F3N2O6SSi/c1-34(2,3)25-15-17-28(18-16-25)50(27-13-11-10-12-14-27)46-20-19-45-23-24-21-26(37(38,39)40)22-29-30(24)41-31(49-29)42(32(43)47-35(4,5)6)33(44)48-36(7,8)9/h10-18,21-22H,19-20,23H2,1-9H3
InChIKeyZUZTWVZGHUZDMZ-UHFFFAOYSA-N
MW729.91 g/mol
LogP8.63
Rot. Bonds9

About CID 171074317

CID 171074317 (PubChem CID 171074317) has the molecular formula C37H44F3N2O6SSi and a molecular weight of 729.91 g/mol.

Molecular Properties

Compound NameCID 171074317
PubChem CID171074317
Molecular FormulaC37H44F3N2O6SSi
Molecular Weight729.91 g/mol
Exact Mass729.26
IUPAC Name—
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2c(COCCO[Si](c3ccccc3)c3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)cc2s1
InChIInChI=1S/C37H44F3N2O6SSi/c1-34(2,3)25-15-17-28(18-16-25)50(27-13-11-10-12-14-27)46-20-19-45-23-24-21-26(37(38,39)40)22-29-30(24)41-31(49-29)42(32(43)47-35(4,5)6)33(44)48-36(7,8)9/h10-18,21-22H,19-20,23H2,1-9H3
InChIKeyZUZTWVZGHUZDMZ-UHFFFAOYSA-N
XLogP8.63
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 58.63
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 171074317?
The IUPAC name of CID 171074317 (CID 171074317) is not available.
What is the SMILES notation for CID 171074317?
The canonical SMILES for CID 171074317 is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2c(COCCO[Si](c3ccccc3)c3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)cc2s1.
What is the InChIKey of CID 171074317?
The InChIKey is ZUZTWVZGHUZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N2O6SSi/c1-34(2,3)25-15-17-28(18-16-25)50(27-13-11-10-12-14-27)46-20-19-45-23-24-21-26(37(38,39)40)22-29-30(24)41-31(49-29)42(32(43)47-35(4,5)6)33(44)48-36(7,8)9/h10-18,21-22H,19-20,23H2,1-9H3.
What are the key properties of CID 171074317?
CID 171074317 has a molecular weight of 729.91 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171074317 is sourced from PubChem (CID 171074317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).