CID 66761356

C34H45F3INO3Si — CID 66761356

IUPAC—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C34H45F3INO3Si/c1-20(2)29-27-28(26-23(39-29)17-32(13-8-14-32)18-24(26)42-43(6,7)31(3,4)5)33(15-16-40-19-25(33)38)41-30(27)21-9-11-22(12-10-21)34(35,36)37/h9-12,20,24-25,30H,8,13-19H2,1-7H3/t24-,25?,30+,33?/m0/s1
InChIKeyHMUQDNGLEPOUME-XTSOZUCGSA-N
MW727.72 g/mol
LogP9.94
Rot. Bonds4

About CID 66761356

CID 66761356 (PubChem CID 66761356) has the molecular formula C34H45F3INO3Si and a molecular weight of 727.72 g/mol.

Molecular Properties

Compound NameCID 66761356
PubChem CID66761356
Molecular FormulaC34H45F3INO3Si
Molecular Weight727.72 g/mol
Exact Mass727.22
IUPAC Name—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2
InChIInChI=1S/C34H45F3INO3Si/c1-20(2)29-27-28(26-23(39-29)17-32(13-8-14-32)18-24(26)42-43(6,7)31(3,4)5)33(15-16-40-19-25(33)38)41-30(27)21-9-11-22(12-10-21)34(35,36)37/h9-12,20,24-25,30H,8,13-19H2,1-7H3/t24-,25?,30+,33?/m0/s1
InChIKeyHMUQDNGLEPOUME-XTSOZUCGSA-N
XLogP9.94
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.72
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 66761356 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 66761356?
The IUPAC name of CID 66761356 (CID 66761356) is not available.
What is the SMILES notation for CID 66761356?
The canonical SMILES for CID 66761356 is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC1(CCC1)C2.
What is the InChIKey of CID 66761356?
The InChIKey is HMUQDNGLEPOUME-XTSOZUCGSA-N. The full InChI is InChI=1S/C34H45F3INO3Si/c1-20(2)29-27-28(26-23(39-29)17-32(13-8-14-32)18-24(26)42-43(6,7)31(3,4)5)33(15-16-40-19-25(33)38)41-30(27)21-9-11-22(12-10-21)34(35,36)37/h9-12,20,24-25,30H,8,13-19H2,1-7H3/t24-,25?,30+,33?/m0/s1.
What are the key properties of CID 66761356?
CID 66761356 has a molecular weight of 727.72 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66761356 is sourced from PubChem (CID 66761356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).