CID 67747688

C46H50F3N8O4Si — CID 67747688

IUPAC—
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Nc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O)(O[Si](C)C)C(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C46H50F3N8O4Si/c1-31(2)45(61-62(6)7,40(43(3,4)5)46(47,48)49)52-38(58)30-56-37(32-20-12-8-13-21-32)29-28-36(39(56)59)50-42(60)51-41-53-54-55-57(41)44(33-22-14-9-15-23-33,34-24-16-10-17-25-34)35-26-18-11-19-27-35/h8-29,31,40H,30H2,1-7H3,(H,52,58)(H2,50,51,53,55,60)
InChIKeyLVVRDSFPDYSWIQ-UHFFFAOYSA-N
MW864.04 g/mol
LogP8.95
Rot. Bonds14

About CID 67747688

CID 67747688 (PubChem CID 67747688) has the molecular formula C46H50F3N8O4Si and a molecular weight of 864.04 g/mol.

Molecular Properties

Compound NameCID 67747688
PubChem CID67747688
Molecular FormulaC46H50F3N8O4Si
Molecular Weight864.04 g/mol
Exact Mass863.37
IUPAC Name—
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Nc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O)(O[Si](C)C)C(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C46H50F3N8O4Si/c1-31(2)45(61-62(6)7,40(43(3,4)5)46(47,48)49)52-38(58)30-56-37(32-20-12-8-13-21-32)29-28-36(39(56)59)50-42(60)51-41-53-54-55-57(41)44(33-22-14-9-15-23-33,34-24-16-10-17-25-34)35-26-18-11-19-27-35/h8-29,31,40H,30H2,1-7H3,(H,52,58)(H2,50,51,53,55,60)
InChIKeyLVVRDSFPDYSWIQ-UHFFFAOYSA-N
XLogP8.95
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.04
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze CID 67747688 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 67747688?
The IUPAC name of CID 67747688 (CID 67747688) is not available.
What is the SMILES notation for CID 67747688?
The canonical SMILES for CID 67747688 is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Nc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O)(O[Si](C)C)C(C(C)(C)C)C(F)(F)F.
What is the InChIKey of CID 67747688?
The InChIKey is LVVRDSFPDYSWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F3N8O4Si/c1-31(2)45(61-62(6)7,40(43(3,4)5)46(47,48)49)52-38(58)30-56-37(32-20-12-8-13-21-32)29-28-36(39(56)59)50-42(60)51-41-53-54-55-57(41)44(33-22-14-9-15-23-33,34-24-16-10-17-25-34)35-26-18-11-19-27-35/h8-29,31,40H,30H2,1-7H3,(H,52,58)(H2,50,51,53,55,60).
What are the key properties of CID 67747688?
CID 67747688 has a molecular weight of 864.04 g/mol, XLogP of 8.95, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67747688 is sourced from PubChem (CID 67747688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).